N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C32H21ClF5N3O3S — CID 170750441

IUPACN-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN2C(=O)c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc4sc(C)nc34)C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C32H21ClF5N3O3S/c1-15-39-28-25(45-15)13-24(40-30(42)17-9-18(32(36,37)38)11-20(35)10-17)26-27(28)31(43)41(14-16-3-6-21(44-2)7-4-16)29(26)22-12-19(34)5-8-23(22)33/h3-13,29H,14H2,1-2H3,(H,40,42)
InChIKeyKUKYDBQRPHADCW-UHFFFAOYSA-N
MW658.05 g/mol
LogP8.56
Rot. Bonds6

About N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 170750441) has the molecular formula C32H21ClF5N3O3S and a molecular weight of 658.05 g/mol. Its IUPAC name is N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
PubChem CID170750441
Molecular FormulaC32H21ClF5N3O3S
Molecular Weight658.05 g/mol
Exact Mass657.09
IUPAC NameN-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
SMILESCOc1ccc(CN2C(=O)c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc4sc(C)nc34)C2c2cc(F)ccc2Cl)cc1
InChIInChI=1S/C32H21ClF5N3O3S/c1-15-39-28-25(45-15)13-24(40-30(42)17-9-18(32(36,37)38)11-20(35)10-17)26-27(28)31(43)41(14-16-3-6-21(44-2)7-4-16)29(26)22-12-19(34)5-8-23(22)33/h3-13,29H,14H2,1-2H3,(H,40,42)
InChIKeyKUKYDBQRPHADCW-UHFFFAOYSA-N
XLogP8.56
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.05
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 170750441) is N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is COc1ccc(CN2C(=O)c3c(c(NC(=O)c4cc(F)cc(C(F)(F)F)c4)cc4sc(C)nc34)C2c2cc(F)ccc2Cl)cc1.
What is the InChIKey of N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is KUKYDBQRPHADCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClF5N3O3S/c1-15-39-28-25(45-15)13-24(40-30(42)17-9-18(32(36,37)38)11-20(35)10-17)26-27(28)31(43)41(14-16-3-6-21(44-2)7-4-16)29(26)22-12-19(34)5-8-23(22)33/h3-13,29H,14H2,1-2H3,(H,40,42).
What are the key properties of N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide?
N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 658.05 g/mol, XLogP of 8.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chloro-5-fluorophenyl)-7-[(4-methoxyphenyl)methyl]-2-methyl-8-oxo-6H-pyrrolo[3,4-e][1,3]benzothiazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 170750441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).