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

C15H13ClNO3S2- — CID 4049051

IUPAC2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
SMILESCC(C)C(C(=O)[O-])N1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C15H14ClNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-3-5-10(16)6-4-9/h3-8,12H,1-2H3,(H,19,20)/p-1
InChIKeyKMGMFRUEPBZCGG-UHFFFAOYSA-M
MW354.86 g/mol
LogP2.32
Rot. Bonds4

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

2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate (PubChem CID 4049051) has the molecular formula C15H13ClNO3S2- and a molecular weight of 354.86 g/mol. Its IUPAC name is 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate.

Molecular Properties

Compound Name2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
PubChem CID4049051
Molecular FormulaC15H13ClNO3S2-
Molecular Weight354.86 g/mol
Exact Mass354.00
IUPAC Name2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
SMILESCC(C)C(C(=O)[O-])N1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S
InChIInChI=1S/C15H14ClNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-3-5-10(16)6-4-9/h3-8,12H,1-2H3,(H,19,20)/p-1
InChIKeyKMGMFRUEPBZCGG-UHFFFAOYSA-M
XLogP2.32
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 52.32
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

3-methyl-2-[4-oxo-5-(pyridin-1-ium-4-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 3953209
(2S)-2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
CID 7655470
(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
(2R)-2-[(5Z)-5-[(4-butoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 9153242
(2S)-3-methyl-2-[(5Z)-4-oxo-5-[(4-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
CID 9153219
(2S)-2-[(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 9153286
(2R,3S)-2-[(5Z)-5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylpentanoate
CID 7656209
3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 5340414
(2S)-3-methyl-2-[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 2248388
2-[5-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate
CID 4075170
2-[5-[(2,4-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 2769891

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?
The IUPAC name of 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate (CID 4049051) is 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate.
What is the SMILES notation for 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?
The canonical SMILES for 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate is CC(C)C(C(=O)[O-])N1C(=O)C(=Cc2ccc(Cl)cc2)SC1=S.
What is the InChIKey of 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?
The InChIKey is KMGMFRUEPBZCGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14ClNO3S2/c1-8(2)12(14(19)20)17-13(18)11(22-15(17)21)7-9-3-5-10(16)6-4-9/h3-8,12H,1-2H3,(H,19,20)/p-1.
What are the key properties of 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate?
2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate has a molecular weight of 354.86 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoate is sourced from PubChem (CID 4049051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).