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

C15H9Cl2N3O2S2 — CID 6207175

IUPAC2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C/c2ccc[nH]2)SC1=S)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H9Cl2N3O2S2/c16-8-3-4-10(11(17)6-8)13(21)19-20-14(22)12(24-15(20)23)7-9-2-1-5-18-9/h1-7,18H,(H,19,21)/b12-7-
InChIKeyITHZSQCQYUHPPI-GHXNOFRVSA-N
MW398.30 g/mol
LogP3.87
Rot. Bonds3

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

2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 6207175) has the molecular formula C15H9Cl2N3O2S2 and a molecular weight of 398.30 g/mol. Its IUPAC name is 2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID6207175
Molecular FormulaC15H9Cl2N3O2S2
Molecular Weight398.30 g/mol
Exact Mass396.95
IUPAC Name2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)/C(=C/c2ccc[nH]2)SC1=S)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H9Cl2N3O2S2/c16-8-3-4-10(11(17)6-8)13(21)19-20-14(22)12(24-15(20)23)7-9-2-1-5-18-9/h1-7,18H,(H,19,21)/b12-7-
InChIKeyITHZSQCQYUHPPI-GHXNOFRVSA-N
XLogP3.87
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.87
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-chloro-4-methyl-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126336791
N-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2,4-dichlorobenzamide
CID 6201025
2,4-dichloro-N-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3837640
3-hydroxy-N-[(5E)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6207167
4-fluoro-N-[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4762790
3-methyl-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 6531999
4-tert-butyl-N-[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4762734
3-[2-[(E)-[3-[(2,4-dichlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 27418037
2,4-dichloro-N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1386759
2-chloro-N-[(5E)-5-[(2,6-dichlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 126151621
4-methoxy-N-[4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 4762735
2,4-dichloro-N-[5-[(4-ethoxy-3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3722613

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 6207175) is 2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)/C(=C/c2ccc[nH]2)SC1=S)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is ITHZSQCQYUHPPI-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H9Cl2N3O2S2/c16-8-3-4-10(11(17)6-8)13(21)19-20-14(22)12(24-15(20)23)7-9-2-1-5-18-9/h1-7,18H,(H,19,21)/b12-7-.
What are the key properties of 2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 398.30 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[(5Z)-4-oxo-5-(1H-pyrrol-2-ylmethylidene)-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 6207175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).