2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

C18H14F3N3O3S2 — CID 24970324

IUPAC2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)s2)n1
InChIInChI=1S/C18H14F3N3O3S2/c19-18(20,21)12-3-1-2-4-13(12)22-8-11-5-6-14(29-11)16(27)24-17-23-10(9-28-17)7-15(25)26/h1-6,9,22H,7-8H2,(H,25,26)(H,23,24,27)
InChIKeyYDDAGXPEVKOIBY-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.71
Rot. Bonds7

About 2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 24970324) has the molecular formula C18H14F3N3O3S2 and a molecular weight of 441.46 g/mol. Its IUPAC name is 2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID24970324
Molecular FormulaC18H14F3N3O3S2
Molecular Weight441.46 g/mol
Exact Mass441.04
IUPAC Name2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)s2)n1
InChIInChI=1S/C18H14F3N3O3S2/c19-18(20,21)12-3-1-2-4-13(12)22-8-11-5-6-14(29-11)16(27)24-17-23-10(9-28-17)7-15(25)26/h1-6,9,22H,7-8H2,(H,25,26)(H,23,24,27)
InChIKeyYDDAGXPEVKOIBY-UHFFFAOYSA-N
XLogP4.71
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 24970324) is 2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)s2)n1.
What is the InChIKey of 2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is YDDAGXPEVKOIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O3S2/c19-18(20,21)12-3-1-2-4-13(12)22-8-11-5-6-14(29-11)16(27)24-17-23-10(9-28-17)7-15(25)26/h1-6,9,22H,7-8H2,(H,25,26)(H,23,24,27).
What are the key properties of 2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 441.46 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[[2-(trifluoromethyl)anilino]methyl]thiophene-2-carbonyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 24970324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).