2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C16H12ClN3O2S2 — CID 126336791

IUPAC2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc[nH]3)SC2=S)c(Cl)c1
InChIInChI=1S/C16H12ClN3O2S2/c1-9-4-5-11(12(17)7-9)14(21)19-20-15(22)13(24-16(20)23)8-10-3-2-6-18-10/h2-8,18H,1H3,(H,19,21)/b13-8+
InChIKeyLIPKMOPHAPWKTB-MDWZMJQESA-N
MW377.88 g/mol
LogP3.52
Rot. Bonds3

About 2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126336791) has the molecular formula C16H12ClN3O2S2 and a molecular weight of 377.88 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID126336791
Molecular FormulaC16H12ClN3O2S2
Molecular Weight377.88 g/mol
Exact Mass377.01
IUPAC Name2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc[nH]3)SC2=S)c(Cl)c1
InChIInChI=1S/C16H12ClN3O2S2/c1-9-4-5-11(12(17)7-9)14(21)19-20-15(22)13(24-16(20)23)8-10-3-2-6-18-10/h2-8,18H,1H3,(H,19,21)/b13-8+
InChIKeyLIPKMOPHAPWKTB-MDWZMJQESA-N
XLogP3.52
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 53.52
H-Bond Donors ≤ 52
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

2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6207175
3-methyl-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6531999
2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126151621
2-chloro-N-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126166213
2-chloro-N-[(5E)-5-[(3-methoxy-4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126151657
3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6207167
4-tert-butyl-N-[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4762734
4-fluoro-N-[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4762790
2-chloro-4-methyl-N-[(5Z)-4-oxo-5-[(4-oxochromen-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126380290
2-chloro-4-methyl-N-(5-methylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzamide
CID 134377006
4-methoxy-N-[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4762735
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide
CID 6201025

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126336791) is 2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is Cc1ccc(C(=O)NN2C(=O)/C(=C\c3ccc[nH]3)SC2=S)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is LIPKMOPHAPWKTB-MDWZMJQESA-N. The full InChI is InChI=1S/C16H12ClN3O2S2/c1-9-4-5-11(12(17)7-9)14(21)19-20-15(22)13(24-16(20)23)8-10-3-2-6-18-10/h2-8,18H,1H3,(H,19,21)/b13-8+.
What are the key properties of 2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 377.88 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126336791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).