N-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide

C19H10ClF4N5O3S — CID 127042448

IUPACN-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2cc(Cl)c(F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C19H10ClF4N5O3S/c20-9-5-11-12(6-10(9)21)26-17(25-11)28-16(31)13-7-33-18(27-13)29-15(30)8-3-1-2-4-14(8)32-19(22,23)24/h1-7H,(H,27,29,30)(H2,25,26,28,31)
InChIKeyJOYNTQSZSZMZKH-UHFFFAOYSA-N
MW499.83 g/mol
LogP5.22
Rot. Bonds5

About N-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide

N-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 127042448) has the molecular formula C19H10ClF4N5O3S and a molecular weight of 499.83 g/mol. Its IUPAC name is N-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide
PubChem CID127042448
Molecular FormulaC19H10ClF4N5O3S
Molecular Weight499.83 g/mol
Exact Mass499.01
IUPAC NameN-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2cc(Cl)c(F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1
InChIInChI=1S/C19H10ClF4N5O3S/c20-9-5-11-12(6-10(9)21)26-17(25-11)28-16(31)13-7-33-18(27-13)29-15(30)8-3-1-2-4-14(8)32-19(22,23)24/h1-7H,(H,27,29,30)(H2,25,26,28,31)
InChIKeyJOYNTQSZSZMZKH-UHFFFAOYSA-N
XLogP5.22
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.83
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide (CID 127042448) is N-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide is O=C(Nc1nc2cc(Cl)c(F)cc2[nH]1)c1csc(NC(=O)c2ccccc2OC(F)(F)F)n1.
What is the InChIKey of N-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is JOYNTQSZSZMZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF4N5O3S/c20-9-5-11-12(6-10(9)21)26-17(25-11)28-16(31)13-7-33-18(27-13)29-15(30)8-3-1-2-4-14(8)32-19(22,23)24/h1-7H,(H,27,29,30)(H2,25,26,28,31).
What are the key properties of N-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide?
N-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 499.83 g/mol, XLogP of 5.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-6-fluoro-1H-benzimidazol-2-yl)-2-[[2-(trifluoromethoxy)benzoyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 127042448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).