3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid

C22H12F6N4O3S2 — CID 177381580

IUPAC3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C(F)(F)F)cs2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H12F6N4O3S2/c23-21(24,25)12-6-11(18(34)35)7-13(8-12)29-19-30-14(9-36-19)15-16(22(26,27)28)31-20(37-15)32-17(33)10-4-2-1-3-5-10/h1-9H,(H,29,30)(H,34,35)(H,31,32,33)
InChIKeyQQLBDHNRPSORQL-UHFFFAOYSA-N
MW558.49 g/mol
LogP7.00
Rot. Bonds6

About 3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid

3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid (PubChem CID 177381580) has the molecular formula C22H12F6N4O3S2 and a molecular weight of 558.49 g/mol. Its IUPAC name is 3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid
PubChem CID177381580
Molecular FormulaC22H12F6N4O3S2
Molecular Weight558.49 g/mol
Exact Mass558.03
IUPAC Name3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C(F)(F)F)cs2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H12F6N4O3S2/c23-21(24,25)12-6-11(18(34)35)7-13(8-12)29-19-30-14(9-36-19)15-16(22(26,27)28)31-20(37-15)32-17(33)10-4-2-1-3-5-10/h1-9H,(H,29,30)(H,34,35)(H,31,32,33)
InChIKeyQQLBDHNRPSORQL-UHFFFAOYSA-N
XLogP7.00
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.49
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid (CID 177381580) is 3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(Nc2nc(-c3sc(NC(=O)c4ccccc4)nc3C(F)(F)F)cs2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid?
The InChIKey is QQLBDHNRPSORQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F6N4O3S2/c23-21(24,25)12-6-11(18(34)35)7-13(8-12)29-19-30-14(9-36-19)15-16(22(26,27)28)31-20(37-15)32-17(33)10-4-2-1-3-5-10/h1-9H,(H,29,30)(H,34,35)(H,31,32,33).
What are the key properties of 3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid?
3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid has a molecular weight of 558.49 g/mol, XLogP of 7.00, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-benzamido-4-(trifluoromethyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 177381580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).