2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide

C21H18Cl3N3O2S — CID 11363687

IUPAC2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide
SMILESCCN(CC)C(=O)c1csc(N(C(=O)c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H18Cl3N3O2S/c1-3-26(4-2)20(29)18-12-30-21(25-18)27(15-8-5-13(22)6-9-15)19(28)16-10-7-14(23)11-17(16)24/h5-12H,3-4H2,1-2H3
InChIKeyPWPOISLCQHLJFX-UHFFFAOYSA-N
MW482.82 g/mol
LogP6.56
Rot. Bonds6

About 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide

2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide (PubChem CID 11363687) has the molecular formula C21H18Cl3N3O2S and a molecular weight of 482.82 g/mol. Its IUPAC name is 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide
PubChem CID11363687
Molecular FormulaC21H18Cl3N3O2S
Molecular Weight482.82 g/mol
Exact Mass481.02
IUPAC Name2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide
SMILESCCN(CC)C(=O)c1csc(N(C(=O)c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H18Cl3N3O2S/c1-3-26(4-2)20(29)18-12-30-21(25-18)27(15-8-5-13(22)6-9-15)19(28)16-10-7-14(23)11-17(16)24/h5-12H,3-4H2,1-2H3
InChIKeyPWPOISLCQHLJFX-UHFFFAOYSA-N
XLogP6.56
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.82
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide (CID 11363687) is 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide is CCN(CC)C(=O)c1csc(N(C(=O)c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)n1.
What is the InChIKey of 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide?
The InChIKey is PWPOISLCQHLJFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N3O2S/c1-3-26(4-2)20(29)18-12-30-21(25-18)27(15-8-5-13(22)6-9-15)19(28)16-10-7-14(23)11-17(16)24/h5-12H,3-4H2,1-2H3.
What are the key properties of 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide?
2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide has a molecular weight of 482.82 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,N-diethyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 11363687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).