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

C36H22F6N6O3S4 — CID 159588057

IUPAC1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid
SMILESNc1nccs1.O=C(Nc1nccs1)c1cccc2sc(-c3cccc(C(F)(F)F)c3)nc12.O=C(O)c1cccc2sc(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C18H10F3N3OS2.C15H8F3NO2S.C3H4N2S/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;16-15(17,18)9-4-1-3-8(7-9)13-19-12-10(14(20)21)5-2-6-11(12)22-13;4-3-5-1-2-6-3/h1-9H,(H,22,24,25);1-7H,(H,20,21);1-2H,(H2,4,5)
InChIKeyMJWMGWOPVPENMD-UHFFFAOYSA-N
MW828.87 g/mol
LogP11.10
Rot. Bonds5

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

1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid (PubChem CID 159588057) has the molecular formula C36H22F6N6O3S4 and a molecular weight of 828.87 g/mol. Its IUPAC name is 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid.

Molecular Properties

Compound Name1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid
PubChem CID159588057
Molecular FormulaC36H22F6N6O3S4
Molecular Weight828.87 g/mol
Exact Mass828.05
IUPAC Name1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid
SMILESNc1nccs1.O=C(Nc1nccs1)c1cccc2sc(-c3cccc(C(F)(F)F)c3)nc12.O=C(O)c1cccc2sc(-c3cccc(C(F)(F)F)c3)nc12
InChIInChI=1S/C18H10F3N3OS2.C15H8F3NO2S.C3H4N2S/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;16-15(17,18)9-4-1-3-8(7-9)13-19-12-10(14(20)21)5-2-6-11(12)22-13;4-3-5-1-2-6-3/h1-9H,(H,22,24,25);1-7H,(H,20,21);1-2H,(H2,4,5)
InChIKeyMJWMGWOPVPENMD-UHFFFAOYSA-N
XLogP11.10
TPSA143.98 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.87
LogP ≤ 511.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Related Compounds

N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide
CID 87313867
2-cyclopentylpyridin-4-amine;N-(2-pyrrolidin-1-yl-4-pyridinyl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid
CID 157510322
1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridine-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridine-7-carboxylic acid
CID 162127143
4-Methyl-2-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]-1,3-benzothiazole-6-carboxylic acid
CID 166127588
1-methylindole-3-carboxylic acid;1-methyl-N-(1,3-thiazol-2-yl)indole-3-carboxamide
CID 143049849
2-(4-methyl-3-pyridinyl)-3H-indole-7-carboxylic acid;2-(4-methyl-3-pyridinyl)-N-(5-methyl-1,3-thiazol-2-yl)-3H-indole-7-carboxamide;5-methyl-1,3-thiazol-2-amine
CID 157707923
2-(2-methylphenyl)-3H-indole-7-carboxylic acid;2-(2-methylphenyl)-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
CID 161369882
2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]-3H-indole-7-carboxylic acid;2-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
CID 161430839
2-[2-(difluoromethyl)-4-fluorophenyl]-3H-indole-7-carboxylic acid;2-[2-(difluoromethyl)-4-fluorophenyl]-N-(1,3-thiazol-2-yl)-3H-indole-7-carboxamide;1,3-thiazol-2-amine
CID 161481808
2-[(1-Anilino-3-hydroxy-1-oxobut-2-en-2-yl)diazenyl]benzoic acid;2-[[1-(1,3-benzothiazol-2-ylamino)-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxobut-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(pyridin-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid;2-[[3-hydroxy-1-oxo-1-(1,3-thiazol-2-ylamino)but-2-en-2-yl]diazenyl]benzoic acid
CID 164985033

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid?
The IUPAC name of 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid (CID 159588057) is 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid.
What is the SMILES notation for 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid?
The canonical SMILES for 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid is Nc1nccs1.O=C(Nc1nccs1)c1cccc2sc(-c3cccc(C(F)(F)F)c3)nc12.O=C(O)c1cccc2sc(-c3cccc(C(F)(F)F)c3)nc12.
What is the InChIKey of 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid?
The InChIKey is MJWMGWOPVPENMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3OS2.C15H8F3NO2S.C3H4N2S/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;16-15(17,18)9-4-1-3-8(7-9)13-19-12-10(14(20)21)5-2-6-11(12)22-13;4-3-5-1-2-6-3/h1-9H,(H,22,24,25);1-7H,(H,20,21);1-2H,(H2,4,5).
What are the key properties of 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid?
1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid has a molecular weight of 828.87 g/mol, XLogP of 11.10, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzothiazole-4-carboxylic acid is sourced from PubChem (CID 159588057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).