[5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate

C16H13F3N4O4S2 — CID 175185055

IUPAC[5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate
SMILESCn1cc(-c2cc(C(F)(F)F)cc(S(=O)(=O)c3cnc(COC(N)=O)s3)c2)cn1
InChIInChI=1S/C16H13F3N4O4S2/c1-23-7-10(5-22-23)9-2-11(16(17,18)19)4-12(3-9)29(25,26)14-6-21-13(28-14)8-27-15(20)24/h2-7H,8H2,1H3,(H2,20,24)
InChIKeyRDGHVEYBOFRCSG-UHFFFAOYSA-N
MW446.43 g/mol
LogP2.99
Rot. Bonds5

About [5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate

[5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate (PubChem CID 175185055) has the molecular formula C16H13F3N4O4S2 and a molecular weight of 446.43 g/mol. Its IUPAC name is [5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate.

Molecular Properties

Compound Name[5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate
PubChem CID175185055
Molecular FormulaC16H13F3N4O4S2
Molecular Weight446.43 g/mol
Exact Mass446.03
IUPAC Name[5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate
SMILESCn1cc(-c2cc(C(F)(F)F)cc(S(=O)(=O)c3cnc(COC(N)=O)s3)c2)cn1
InChIInChI=1S/C16H13F3N4O4S2/c1-23-7-10(5-22-23)9-2-11(16(17,18)19)4-12(3-9)29(25,26)14-6-21-13(28-14)8-27-15(20)24/h2-7H,8H2,1H3,(H2,20,24)
InChIKeyRDGHVEYBOFRCSG-UHFFFAOYSA-N
XLogP2.99
TPSA117.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate?
The IUPAC name of [5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate (CID 175185055) is [5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate.
What is the SMILES notation for [5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate?
The canonical SMILES for [5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate is Cn1cc(-c2cc(C(F)(F)F)cc(S(=O)(=O)c3cnc(COC(N)=O)s3)c2)cn1.
What is the InChIKey of [5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate?
The InChIKey is RDGHVEYBOFRCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O4S2/c1-23-7-10(5-22-23)9-2-11(16(17,18)19)4-12(3-9)29(25,26)14-6-21-13(28-14)8-27-15(20)24/h2-7H,8H2,1H3,(H2,20,24).
What are the key properties of [5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate?
[5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate has a molecular weight of 446.43 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonyl-1,3-thiazol-2-yl]methyl carbamate is sourced from PubChem (CID 175185055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).