(5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C17H13ClN2OS2 — CID 131972069

IUPAC(5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(-c2ccc(/C=C3\SC(=S)N(C)C3=O)cn2)cc1Cl
InChIInChI=1S/C17H13ClN2OS2/c1-10-3-5-12(8-13(10)18)14-6-4-11(9-19-14)7-15-16(21)20(2)17(22)23-15/h3-9H,1-2H3/b15-7-
InChIKeyNWDSNZCLQSNFPS-CHHVJCJISA-N
MW360.89 g/mol
LogP4.54
Rot. Bonds2

About (5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 131972069) has the molecular formula C17H13ClN2OS2 and a molecular weight of 360.89 g/mol. Its IUPAC name is (5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID131972069
Molecular FormulaC17H13ClN2OS2
Molecular Weight360.89 g/mol
Exact Mass360.02
IUPAC Name(5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCc1ccc(-c2ccc(/C=C3\SC(=S)N(C)C3=O)cn2)cc1Cl
InChIInChI=1S/C17H13ClN2OS2/c1-10-3-5-12(8-13(10)18)14-6-4-11(9-19-14)7-15-16(21)20(2)17(22)23-15/h3-9H,1-2H3/b15-7-
InChIKeyNWDSNZCLQSNFPS-CHHVJCJISA-N
XLogP4.54
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(5E)-3-methyl-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1227392
(5E)-5-[[4-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 46498387
(5Z)-5-[[6-(2,3-dimethoxyphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 131972073
(5E)-3-(3-chloro-4-methylphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5293311
methyl 2-[5-[[6-(3-chloro-4-propan-2-yloxyphenyl)-3-pyridinyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoate
CID 91598197
(5Z)-3-methyl-5-[(4-methyl-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1312914
4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]benzaldehyde
CID 1200985
(5Z)-5-[(4-iodophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6285247
3-methyl-2-sulfanylidene-5-[(2,4,6-trimethylphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2864525
5-[(4-bromophenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1353884
2-[4-[(3-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]acetic acid
CID 3411571
5-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1202908

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 131972069) is (5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is Cc1ccc(-c2ccc(/C=C3\SC(=S)N(C)C3=O)cn2)cc1Cl.
What is the InChIKey of (5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NWDSNZCLQSNFPS-CHHVJCJISA-N. The full InChI is InChI=1S/C17H13ClN2OS2/c1-10-3-5-12(8-13(10)18)14-6-4-11(9-19-14)7-15-16(21)20(2)17(22)23-15/h3-9H,1-2H3/b15-7-.
What are the key properties of (5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 360.89 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[6-(3-chloro-4-methylphenyl)-3-pyridinyl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 131972069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).