ML 145

CAT: 0127-BUP05766-05Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-BUP05766-05Size:50 mg

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CAS Number

1164500-72-4

Synonyms

ML145

Purity

=95%

Smiles

C(\C(=C\C1=CC=CC=C1)\C)=C\2/C(=O)N(CCCC(NC3=CC(O)=C(C(O)=O)C=C3)=O)C(=S)S2

Chemical Information

2-hydroxy-4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid

CAS Number	1164500-72-4
PubChem CID	2286812
IUPAC Name	2-hydroxy-4-[4-[(5Z)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
Molecular Formula	C24H22N2O5S2
Molecular Weight	482.6
XLogP	5.1
Topological Polar Surface Area	164
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Heavy Atom Count	33
Formal Charge	0
Complexity	835

SMILES

C/C(=C\C1=CC=CC=C1)/C=C\2/C(=O)N(C(=S)S2)CCCC(=O)NC3=CC(=C(C=C3)C(=O)O)O

InChI

InChI=1S/C24H22N2O5S2/c1-15(12-16-6-3-2-4-7-16)13-20-22(29)26(24(32)33-20)11-5-8-21(28)25-17-9-10-18(23(30)31)19(27)14-17/h2-4,6-7,9-10,12-14,27H,5,8,11H2,1H3,(H,25,28)(H,30,31)/b15-12+,20-13-

InChIKey

COFMYJWNXSFLKQ-QIROLCGISA-N

Chemical Structure

2D Structure

CAS: 1164500-72-4

CID: 2286812

Formula: C24H22N2O5S2

MW: 482.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	482.6
XLogP3	5.1
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	8
Exact Mass	482.09701415
Monoisotopic Mass	482.09701415
Topological Polar Surface Area	164 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	835
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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ML 145

Chemical Information

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