2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide

C19H12ClN3O2S3 — CID 18854197

IUPAC2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H12ClN3O2S3/c20-12-6-7-13-14(9-12)27-18(21-13)22-16(24)10-23-17(25)15(28-19(23)26)8-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,22,24)/b15-8-
InChIKeyUGXIYOUUSWBZDQ-NVNXTCNLSA-N
MW445.98 g/mol
LogP4.79
Rot. Bonds4

About 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide

2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 18854197) has the molecular formula C19H12ClN3O2S3 and a molecular weight of 445.98 g/mol. Its IUPAC name is 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
PubChem CID18854197
Molecular FormulaC19H12ClN3O2S3
Molecular Weight445.98 g/mol
Exact Mass444.98
IUPAC Name2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide
SMILESO=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C19H12ClN3O2S3/c20-12-6-7-13-14(9-12)27-18(21-13)22-16(24)10-23-17(25)15(28-19(23)26)8-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,22,24)/b15-8-
InChIKeyUGXIYOUUSWBZDQ-NVNXTCNLSA-N
XLogP4.79
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 18854157
N-(6-fluoro-1,3-benzothiazol-2-yl)-2-[(5Z)-5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 18854163
N-(1,3-benzothiazol-2-yl)-2-[(5E)-5-[(2-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 1349174
4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methyl-1,3-benzothiazol-2-yl)butanamide
CID 18854117
N-(1,3-benzothiazol-2-yl)-2-[5-[(4-ethylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 2893837
4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 18854236
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 2856742
N-(4-chlorophenyl)-2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 16629077
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 18865012
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 110686818
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]acetamide
CID 1360660
2-(5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2872859

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide (CID 18854197) is 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide is O=C(CN1C(=O)/C(=C/c2ccccc2)SC1=S)Nc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is UGXIYOUUSWBZDQ-NVNXTCNLSA-N. The full InChI is InChI=1S/C19H12ClN3O2S3/c20-12-6-7-13-14(9-12)27-18(21-13)22-16(24)10-23-17(25)15(28-19(23)26)8-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,22,24)/b15-8-.
What are the key properties of 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide?
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 445.98 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(6-chloro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 18854197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).