4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

C20H17Cl2N3O4S2 — CID 166629049

IUPAC4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2sc(=S)n(-c3ccc(Cl)cc3)c2NC(=O)CCl)c1
InChIInChI=1S/C20H17Cl2N3O4S2/c1-28-13-7-8-15(29-2)14(9-13)23-19(27)17-18(24-16(26)10-21)25(20(30)31-17)12-5-3-11(22)4-6-12/h3-9H,10H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyBGUIAOGKEZGGFQ-UHFFFAOYSA-N
MW498.41 g/mol
LogP5.37
Rot. Bonds7

About 4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide

4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (PubChem CID 166629049) has the molecular formula C20H17Cl2N3O4S2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
PubChem CID166629049
Molecular FormulaC20H17Cl2N3O4S2
Molecular Weight498.41 g/mol
Exact Mass497.00
IUPAC Name4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(OC)c(NC(=O)c2sc(=S)n(-c3ccc(Cl)cc3)c2NC(=O)CCl)c1
InChIInChI=1S/C20H17Cl2N3O4S2/c1-28-13-7-8-15(29-2)14(9-13)23-19(27)17-18(24-16(26)10-21)25(20(30)31-17)12-5-3-11(22)4-6-12/h3-9H,10H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyBGUIAOGKEZGGFQ-UHFFFAOYSA-N
XLogP5.37
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide (CID 166629049) is 4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is COc1ccc(OC)c(NC(=O)c2sc(=S)n(-c3ccc(Cl)cc3)c2NC(=O)CCl)c1.
What is the InChIKey of 4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
The InChIKey is BGUIAOGKEZGGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O4S2/c1-28-13-7-8-15(29-2)14(9-13)23-19(27)17-18(24-16(26)10-21)25(20(30)31-17)12-5-3-11(22)4-6-12/h3-9H,10H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of 4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide?
4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide has a molecular weight of 498.41 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloroacetyl)amino]-3-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166629049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).