5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide

C18H14BrClFN3OS — CID 71665911

IUPAC5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCC1CC1)c1cc2scnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C18H14BrClFN3OS/c19-10-3-4-13(12(20)5-10)24-16-11(18(25)22-7-9-1-2-9)6-14-17(15(16)21)23-8-26-14/h3-6,8-9,24H,1-2,7H2,(H,22,25)
InChIKeyUJFHHNJUMIXDJJ-UHFFFAOYSA-N
MW454.75 g/mol
LogP5.73
Rot. Bonds5

About 5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide

5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide (PubChem CID 71665911) has the molecular formula C18H14BrClFN3OS and a molecular weight of 454.75 g/mol. Its IUPAC name is 5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide
PubChem CID71665911
Molecular FormulaC18H14BrClFN3OS
Molecular Weight454.75 g/mol
Exact Mass452.97
IUPAC Name5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCC1CC1)c1cc2scnc2c(F)c1Nc1ccc(Br)cc1Cl
InChIInChI=1S/C18H14BrClFN3OS/c19-10-3-4-13(12(20)5-10)24-16-11(18(25)22-7-9-1-2-9)6-14-17(15(16)21)23-8-26-14/h3-6,8-9,24H,1-2,7H2,(H,22,25)
InChIKeyUJFHHNJUMIXDJJ-UHFFFAOYSA-N
XLogP5.73
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.75
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-propylbenzimidazole-5-carboxamide
CID 59792638
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438
5-bromo-2-chloro-N-(cyclobutylmethyl)benzamide
CID 38655696
6-(4-bromo-2-chloroanilino)-7-fluoro-3-(oxan-4-ylmethyl)benzimidazole-5-carboxamide
CID 130253063
methyl 5-(4-ethyl-2-fluoroanilino)-4-fluoro-1,3-benzothiazole-6-carboxylate
CID 123219286
5-bromo-2-chloro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 103280349
4-bromo-2-chloro-N-[(3-hydroxycyclopentyl)methyl]benzamide
CID 103279853
6-(4-bromo-2-chloroanilino)-N-(cyclobutylmethoxy)-7-fluoro-3-methylbenzimidazole-5-carboxamide;2-ethyl-1,3-dioxolane
CID 143014359
2,5-dibromo-N-(cyclopropylmethyl)benzamide
CID 114369762
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 11204563
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(3-hydroxypyrrolidin-1-yl)ethyl]benzimidazole-5-carboxamide;6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 162264932
5-bromo-2-chloro-N-[(3-chlorocyclopentyl)methyl]benzamide
CID 106126328

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide (CID 71665911) is 5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide is O=C(NCC1CC1)c1cc2scnc2c(F)c1Nc1ccc(Br)cc1Cl.
What is the InChIKey of 5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide?
The InChIKey is UJFHHNJUMIXDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClFN3OS/c19-10-3-4-13(12(20)5-10)24-16-11(18(25)22-7-9-1-2-9)6-14-17(15(16)21)23-8-26-14/h3-6,8-9,24H,1-2,7H2,(H,22,25).
What are the key properties of 5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide?
5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide has a molecular weight of 454.75 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-chloroanilino)-N-(cyclopropylmethyl)-4-fluoro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 71665911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).