(2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate

C18H17ClNO3S2- — CID 7656976

IUPAC(2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S
InChIInChI=1S/C18H18ClNO3S2/c1-3-11(2)15(17(22)23)20-16(21)14(25-18(20)24)10-13(19)9-12-7-5-4-6-8-12/h4-11,15H,3H2,1-2H3,(H,22,23)/p-1/b13-9-,14-10-/t11-,15+/m0/s1
InChIKeyAUIOBBVVLDGCNX-IDSRADLQSA-M
MW394.93 g/mol
LogP3.18
Rot. Bonds6

About (2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate

(2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate (PubChem CID 7656976) has the molecular formula C18H17ClNO3S2- and a molecular weight of 394.93 g/mol. Its IUPAC name is (2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate.

Molecular Properties

Compound Name(2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
PubChem CID7656976
Molecular FormulaC18H17ClNO3S2-
Molecular Weight394.93 g/mol
Exact Mass394.03
IUPAC Name(2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S
InChIInChI=1S/C18H18ClNO3S2/c1-3-11(2)15(17(22)23)20-16(21)14(25-18(20)24)10-13(19)9-12-7-5-4-6-8-12/h4-11,15H,3H2,1-2H3,(H,22,23)/p-1/b13-9-,14-10-/t11-,15+/m0/s1
InChIKeyAUIOBBVVLDGCNX-IDSRADLQSA-M
XLogP3.18
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.93
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 4075170
(2R,3R)-2-[(5Z)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
CID 7656838
(2S,3S)-3-methyl-2-[(5Z)-5-[(3-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoate
CID 7656162
(2S,3S)-2-[(5Z)-5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
CID 7656275
(2R,3S)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
CID 7656209
(2R,3S)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
CID 7656248
(2R,3R)-2-[(5Z)-5-[(2-chloro-6-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
CID 7657021
(2R)-3-methyl-2-[(5E)-5-[(E)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 40604032
(2S)-3-methyl-2-[(5E)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 6348181
(2S)-3-methyl-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 92912207
3-[5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 7011006
(2S)-2-[(5Z)-5-[(Z)-2-methyl-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 39932508

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate?
The IUPAC name of (2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate (CID 7656976) is (2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate.
What is the SMILES notation for (2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate?
The canonical SMILES for (2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate is CC[C@H](C)[C@H](C(=O)[O-])N1C(=O)/C(=C/C(Cl)=C/c2ccccc2)SC1=S.
What is the InChIKey of (2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate?
The InChIKey is AUIOBBVVLDGCNX-IDSRADLQSA-M. The full InChI is InChI=1S/C18H18ClNO3S2/c1-3-11(2)15(17(22)23)20-16(21)14(25-18(20)24)10-13(19)9-12-7-5-4-6-8-12/h4-11,15H,3H2,1-2H3,(H,22,23)/p-1/b13-9-,14-10-/t11-,15+/m0/s1.
What are the key properties of (2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate?
(2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate has a molecular weight of 394.93 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(5Z)-5-[(Z)-2-chloro-3-phenylprop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate is sourced from PubChem (CID 7656976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).