(2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate

C16H15ClNO3S2- — CID 7655470

IUPAC(2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C16H16ClNO3S2/c1-9(2)7-12(15(20)21)18-14(19)13(23-16(18)22)8-10-3-5-11(17)6-4-10/h3-6,8-9,12H,7H2,1-2H3,(H,20,21)/p-1/b13-8-/t12-/m0/s1
InChIKeyYDWHXTDMFDLVOY-OEMOTLHWSA-M
MW368.89 g/mol
LogP2.71
Rot. Bonds5

About (2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate

(2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate (PubChem CID 7655470) has the molecular formula C16H15ClNO3S2- and a molecular weight of 368.89 g/mol. Its IUPAC name is (2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
PubChem CID7655470
Molecular FormulaC16H15ClNO3S2-
Molecular Weight368.89 g/mol
Exact Mass368.02
IUPAC Name(2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
SMILESCC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C16H16ClNO3S2/c1-9(2)7-12(15(20)21)18-14(19)13(23-16(18)22)8-10-3-5-11(17)6-4-10/h3-6,8-9,12H,7H2,1-2H3,(H,20,21)/p-1/b13-8-/t12-/m0/s1
InChIKeyYDWHXTDMFDLVOY-OEMOTLHWSA-M
XLogP2.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.89
LogP ≤ 52.71
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

(2S)-2-[(5Z)-5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
CID 2185280
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 4049051
(2S)-2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
CID 7655626
(5Z)-5-[(4-chlorophenyl)methylidene]-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2140429
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 2789012
2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 2839539
(2S)-2-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioate
CID 7092115
4-methyl-2-[(5Z)-4-oxo-5-[(4-prop-2-enoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanoic acid
CID 18841443
(2R)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656325
2,6-bis[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 4014400
(2S)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655603
(2S)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 7655457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate?
The IUPAC name of (2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate (CID 7655470) is (2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate is CC(C)C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S.
What is the InChIKey of (2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate?
The InChIKey is YDWHXTDMFDLVOY-OEMOTLHWSA-M. The full InChI is InChI=1S/C16H16ClNO3S2/c1-9(2)7-12(15(20)21)18-14(19)13(23-16(18)22)8-10-3-5-11(17)6-4-10/h3-6,8-9,12H,7H2,1-2H3,(H,20,21)/p-1/b13-8-/t12-/m0/s1.
What are the key properties of (2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate?
(2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate has a molecular weight of 368.89 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate is sourced from PubChem (CID 7655470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).