N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide

C18H10F3N3OS2 — CID 87313867

IUPACN-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2sc(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C18H10F3N3OS2/c19-18(20,21)11-4-1-3-10(9-11)16-23-14-12(5-2-6-13(14)27-16)15(25)24-17-22-7-8-26-17/h1-9H,(H,22,24,25)
InChIKeySQXJPJXROIGLIP-UHFFFAOYSA-N
MW405.43 g/mol
LogP5.69
Rot. Bonds3

About N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide

N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide (PubChem CID 87313867) has the molecular formula C18H10F3N3OS2 and a molecular weight of 405.43 g/mol. Its IUPAC name is N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide
PubChem CID87313867
Molecular FormulaC18H10F3N3OS2
Molecular Weight405.43 g/mol
Exact Mass405.02
IUPAC NameN-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide
SMILESO=C(Nc1nccs1)c1cccc2sc(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C18H10F3N3OS2/c19-18(20,21)11-4-1-3-10(9-11)16-23-14-12(5-2-6-13(14)27-16)15(25)24-17-22-7-8-26-17/h1-9H,(H,22,24,25)
InChIKeySQXJPJXROIGLIP-UHFFFAOYSA-N
XLogP5.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.43
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide?
The IUPAC name of N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide (CID 87313867) is N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide.
What is the SMILES notation for N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide?
The canonical SMILES for N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide is O=C(Nc1nccs1)c1cccc2sc(-c3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide?
The InChIKey is SQXJPJXROIGLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3OS2/c19-18(20,21)11-4-1-3-10(9-11)16-23-14-12(5-2-6-13(14)27-16)15(25)24-17-22-7-8-26-17/h1-9H,(H,22,24,25).
What are the key properties of N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide?
N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide has a molecular weight of 405.43 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide is sourced from PubChem (CID 87313867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).