2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide

C22H20Cl3N3O2S — CID 59712041

IUPAC2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCN(C)C(=O)c1nc(N(C(=O)c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)sc1C
InChIInChI=1S/C22H20Cl3N3O2S/c1-4-11-27(3)21(30)19-13(2)31-22(26-19)28(16-8-5-14(23)6-9-16)20(29)17-10-7-15(24)12-18(17)25/h5-10,12H,4,11H2,1-3H3
InChIKeyPHYZKSHIEGVKIR-UHFFFAOYSA-N
MW496.85 g/mol
LogP6.87
Rot. Bonds6

About 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide

2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide (PubChem CID 59712041) has the molecular formula C22H20Cl3N3O2S and a molecular weight of 496.85 g/mol. Its IUPAC name is 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide
PubChem CID59712041
Molecular FormulaC22H20Cl3N3O2S
Molecular Weight496.85 g/mol
Exact Mass495.03
IUPAC Name2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide
SMILESCCCN(C)C(=O)c1nc(N(C(=O)c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)sc1C
InChIInChI=1S/C22H20Cl3N3O2S/c1-4-11-27(3)21(30)19-13(2)31-22(26-19)28(16-8-5-14(23)6-9-16)20(29)17-10-7-15(24)12-18(17)25/h5-10,12H,4,11H2,1-3H3
InChIKeyPHYZKSHIEGVKIR-UHFFFAOYSA-N
XLogP6.87
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.85
LogP ≤ 56.87
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,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide (CID 59712041) is 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide is CCCN(C)C(=O)c1nc(N(C(=O)c2ccc(Cl)cc2Cl)c2ccc(Cl)cc2)sc1C.
What is the InChIKey of 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide?
The InChIKey is PHYZKSHIEGVKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl3N3O2S/c1-4-11-27(3)21(30)19-13(2)31-22(26-19)28(16-8-5-14(23)6-9-16)20(29)17-10-7-15(24)12-18(17)25/h5-10,12H,4,11H2,1-3H3.
What are the key properties of 2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide?
2-(4-chloro-N-(2,4-dichlorobenzoyl)anilino)-N,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide has a molecular weight of 496.85 g/mol, XLogP of 6.87, 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,5-dimethyl-N-propyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 59712041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).