4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid

C23H25FN2O4S — CID 91130428

IUPAC4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
SMILESCCCCOc1cc(N(Cc2cncs2)c2ccc(C(=O)O)cc2)ccc1OC(C)F
InChIInChI=1S/C23H25FN2O4S/c1-3-4-11-29-22-12-19(9-10-21(22)30-16(2)24)26(14-20-13-25-15-31-20)18-7-5-17(6-8-18)23(27)28/h5-10,12-13,15-16H,3-4,11,14H2,1-2H3,(H,27,28)
InChIKeyHMCYRXCHJHNEEO-UHFFFAOYSA-N
MW444.53 g/mol
LogP6.05
Rot. Bonds11

About 4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid

4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid (PubChem CID 91130428) has the molecular formula C23H25FN2O4S and a molecular weight of 444.53 g/mol. Its IUPAC name is 4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid.

Molecular Properties

Compound Name4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
PubChem CID91130428
Molecular FormulaC23H25FN2O4S
Molecular Weight444.53 g/mol
Exact Mass444.15
IUPAC Name4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
SMILESCCCCOc1cc(N(Cc2cncs2)c2ccc(C(=O)O)cc2)ccc1OC(C)F
InChIInChI=1S/C23H25FN2O4S/c1-3-4-11-29-22-12-19(9-10-21(22)30-16(2)24)26(14-20-13-25-15-31-20)18-7-5-17(6-8-18)23(27)28/h5-10,12-13,15-16H,3-4,11,14H2,1-2H3,(H,27,28)
InChIKeyHMCYRXCHJHNEEO-UHFFFAOYSA-N
XLogP6.05
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide
CID 59179164
2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid
CID 59179028
3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 90794449
4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179003
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
1-[4-[3,4-bis(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]phenyl]ethanone
CID 59179134
2-[4-[4-(difluoromethoxy)-3-ethoxy-N-(1,3-oxazol-5-ylmethyl)anilino]phenyl]acetic acid
CID 59179206
4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59179014
3-butoxy-4-(difluoromethoxy)benzamide
CID 90005400
3,4-di(tridecoxy)benzoic acid
CID 66940296
tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate
CID 68552685
4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid
CID 70233792

Frequently Asked Questions

What is the IUPAC name of 4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid?
The IUPAC name of 4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid (CID 91130428) is 4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid.
What is the SMILES notation for 4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid?
The canonical SMILES for 4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid is CCCCOc1cc(N(Cc2cncs2)c2ccc(C(=O)O)cc2)ccc1OC(C)F.
What is the InChIKey of 4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid?
The InChIKey is HMCYRXCHJHNEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4S/c1-3-4-11-29-22-12-19(9-10-21(22)30-16(2)24)26(14-20-13-25-15-31-20)18-7-5-17(6-8-18)23(27)28/h5-10,12-13,15-16H,3-4,11,14H2,1-2H3,(H,27,28).
What are the key properties of 4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid?
4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid has a molecular weight of 444.53 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid is sourced from PubChem (CID 91130428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).