1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid

C36H22F6N6O5S2 — CID 159723804

IUPAC1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid
SMILESNc1nccs1.O=C(Nc1nccs1)c1cccc2nc(-c3cccc(C(F)(F)F)c3)oc12.O=C(O)c1cccc2nc(-c3cccc(C(F)(F)F)c3)oc12
InChIInChI=1S/C18H10F3N3O2S.C15H8F3NO3.C3H4N2S/c19-18(20,21)11-4-1-3-10(9-11)16-23-13-6-2-5-12(14(13)26-16)15(25)24-17-22-7-8-27-17;16-15(17,18)9-4-1-3-8(7-9)13-19-11-6-2-5-10(14(20)21)12(11)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)
InChIKeyNAJKULPOHVLBRB-UHFFFAOYSA-N
MW796.73 g/mol
LogP10.16
Rot. Bonds5

About 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid

1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid (PubChem CID 159723804) has the molecular formula C36H22F6N6O5S2 and a molecular weight of 796.73 g/mol. Its IUPAC name is 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid
PubChem CID159723804
Molecular FormulaC36H22F6N6O5S2
Molecular Weight796.73 g/mol
Exact Mass796.10
IUPAC Name1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid
SMILESNc1nccs1.O=C(Nc1nccs1)c1cccc2nc(-c3cccc(C(F)(F)F)c3)oc12.O=C(O)c1cccc2nc(-c3cccc(C(F)(F)F)c3)oc12
InChIInChI=1S/C18H10F3N3O2S.C15H8F3NO3.C3H4N2S/c19-18(20,21)11-4-1-3-10(9-11)16-23-13-6-2-5-12(14(13)26-16)15(25)24-17-22-7-8-27-17;16-15(17,18)9-4-1-3-8(7-9)13-19-11-6-2-5-10(14(20)21)12(11)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)
InChIKeyNAJKULPOHVLBRB-UHFFFAOYSA-N
XLogP10.16
TPSA170.26 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500796.73
LogP ≤ 510.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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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-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid (CID 159723804) is 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-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-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid is Nc1nccs1.O=C(Nc1nccs1)c1cccc2nc(-c3cccc(C(F)(F)F)c3)oc12.O=C(O)c1cccc2nc(-c3cccc(C(F)(F)F)c3)oc12.
What is the InChIKey of 1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is NAJKULPOHVLBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N3O2S.C15H8F3NO3.C3H4N2S/c19-18(20,21)11-4-1-3-10(9-11)16-23-13-6-2-5-12(14(13)26-16)15(25)24-17-22-7-8-27-17;16-15(17,18)9-4-1-3-8(7-9)13-19-11-6-2-5-10(14(20)21)12(11)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-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid?
1,3-thiazol-2-amine;N-(1,3-thiazol-2-yl)-2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 796.73 g/mol, XLogP of 10.16, 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-benzoxazole-7-carboxamide;2-[3-(trifluoromethyl)phenyl]-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 159723804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).