[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate

C19H12ClF3N4O4S2 — CID 87445312

IUPAC[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)Oc3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)sc2c1
InChIInChI=1S/C19H12ClF3N4O4S2/c1-33(29,30)12-6-7-13-15(8-12)32-17(25-13)26-18(28)31-14-9-24-27(16(14)19(21,22)23)11-4-2-10(20)3-5-11/h2-9H,1H3,(H,25,26,28)
InChIKeyDOTDIYDVZYFEIY-UHFFFAOYSA-N
MW516.91 g/mol
LogP5.17
Rot. Bonds4

About [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate

[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate (PubChem CID 87445312) has the molecular formula C19H12ClF3N4O4S2 and a molecular weight of 516.91 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate
PubChem CID87445312
Molecular FormulaC19H12ClF3N4O4S2
Molecular Weight516.91 g/mol
Exact Mass515.99
IUPAC Name[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)Oc3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)sc2c1
InChIInChI=1S/C19H12ClF3N4O4S2/c1-33(29,30)12-6-7-13-15(8-12)32-17(25-13)26-18(28)31-14-9-24-27(16(14)19(21,22)23)11-4-2-10(20)3-5-11/h2-9H,1H3,(H,25,26,28)
InChIKeyDOTDIYDVZYFEIY-UHFFFAOYSA-N
XLogP5.17
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.91
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)carbamate
CID 87445957
(4-fluorophenyl) N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate
CID 57422910
2-(4-chlorophenyl)sulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 7254630
5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-phenylpyrazole-4-carboxamide
CID 108791910
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55374613
(2S)-2-(4-chlorophenyl)-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 40891449
ethyl 5-methyl-1-[4-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55621907
2-chloro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-(tetrazol-1-yl)benzamide
CID 42570995
2-[(4-chlorophenyl)methoxy]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2120385
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(2,4,6-triethyl-3-nitrophenyl)carbamate
CID 87446605
1-(3-chloro-4-fluorophenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiourea
CID 21008700
2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 25261062

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate?
The IUPAC name of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate (CID 87445312) is [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate?
The canonical SMILES for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate is CS(=O)(=O)c1ccc2nc(NC(=O)Oc3cnn(-c4ccc(Cl)cc4)c3C(F)(F)F)sc2c1.
What is the InChIKey of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate?
The InChIKey is DOTDIYDVZYFEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N4O4S2/c1-33(29,30)12-6-7-13-15(8-12)32-17(25-13)26-18(28)31-14-9-24-27(16(14)19(21,22)23)11-4-2-10(20)3-5-11/h2-9H,1H3,(H,25,26,28).
What are the key properties of [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate?
[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate has a molecular weight of 516.91 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazol-4-yl] N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamate is sourced from PubChem (CID 87445312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).