5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide

C22H21F3N4O4S — CID 58966336

IUPAC5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(O)c(C(N)=O)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O4S/c1-2-3-8-33-18-7-5-13(10-15(18)22(23,24)25)29(20(27)32)21-28-16(11-34-21)12-4-6-17(30)14(9-12)19(26)31/h4-7,9-11,30H,2-3,8H2,1H3,(H2,26,31)(H2,27,32)
InChIKeyIYLQDBSUKVOFSC-UHFFFAOYSA-N
MW494.50 g/mol
LogP5.03
Rot. Bonds8

About 5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide

5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide (PubChem CID 58966336) has the molecular formula C22H21F3N4O4S and a molecular weight of 494.50 g/mol. Its IUPAC name is 5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
PubChem CID58966336
Molecular FormulaC22H21F3N4O4S
Molecular Weight494.50 g/mol
Exact Mass494.12
IUPAC Name5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
SMILESCCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(O)c(C(N)=O)c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N4O4S/c1-2-3-8-33-18-7-5-13(10-15(18)22(23,24)25)29(20(27)32)21-28-16(11-34-21)12-4-6-17(30)14(9-12)19(26)31/h4-7,9-11,30H,2-3,8H2,1H3,(H2,26,31)(H2,27,32)
InChIKeyIYLQDBSUKVOFSC-UHFFFAOYSA-N
XLogP5.03
TPSA131.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dioxopyrrolidin-1-yl)-N-(4-(4-ethoxyphenyl)thiazol-2-yl)benzamide
CID 4624396
2-Hydroxy-5-{[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]amino}benzoic acid
CID 1192043
2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4260548
3-(2,5-dioxopyrrolidin-1-yl)-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 5105125
5-[2-[N-carbamoyl-4-[methyl(pentyl)amino]-3-(trifluoromethyl)anilino]thiazol-4-yl]-2-hydroxy-benzamide
CID 58966283
5-[2-[N-carbamoyl-4-(cyclohexylmethoxy)-3-fluoro-anilino]thiazol-4-yl]-2-hydroxy-benzamide
CID 58966332
5-[2-(N-carbamoyl-3-fluoro-4-pentoxy-anilino)thiazol-4-yl]-2-hydroxy-benzamide
CID 58966354
5-[2-[N-carbamoyl-4-isobutoxy-3-(trifluoromethyl)anilino]thiazol-4-yl]-2-hydroxy-benzamide
CID 58966367
5-(2-Anilino-1,3-thiazol-4-yl)-2-hydroxybenzamide
CID 4794329
2-Benzyloxy-N-[3,5-bis(trifluoromethyl)phenyl]-5-(2 methylthiazol-4-yl)benzamide
CID 17860291
3-[[4-[(4-Methoxy-3-methylphenyl)methyl-[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]benzoyl]amino]propanoic acid
CID 20776080
5-[5-Chloro-2-[4-octoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide
CID 57573786

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The IUPAC name of 5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide (CID 58966336) is 5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide is CCCCOc1ccc(N(C(N)=O)c2nc(-c3ccc(O)c(C(N)=O)c3)cs2)cc1C(F)(F)F.
What is the InChIKey of 5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
The InChIKey is IYLQDBSUKVOFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S/c1-2-3-8-33-18-7-5-13(10-15(18)22(23,24)25)29(20(27)32)21-28-16(11-34-21)12-4-6-17(30)14(9-12)19(26)31/h4-7,9-11,30H,2-3,8H2,1H3,(H2,26,31)(H2,27,32).
What are the key properties of 5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide?
5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide has a molecular weight of 494.50 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-butoxy-N-carbamoyl-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]-2-hydroxybenzamide is sourced from PubChem (CID 58966336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).