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

C19H16F2N2O4S — CID 59179046

IUPAC4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
SMILESCOc1ccc(N(Cc2cncs2)c2ccc(C(=O)O)cc2)cc1OC(F)F
InChIInChI=1S/C19H16F2N2O4S/c1-26-16-7-6-14(8-17(16)27-19(20)21)23(10-15-9-22-11-28-15)13-4-2-12(3-5-13)18(24)25/h2-9,11,19H,10H2,1H3,(H,24,25)
InChIKeyJICKBYJUOLMAOF-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.79
Rot. Bonds8

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

4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid (PubChem CID 59179046) has the molecular formula C19H16F2N2O4S and a molecular weight of 406.41 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
PubChem CID59179046
Molecular FormulaC19H16F2N2O4S
Molecular Weight406.41 g/mol
Exact Mass406.08
IUPAC Name4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
SMILESCOc1ccc(N(Cc2cncs2)c2ccc(C(=O)O)cc2)cc1OC(F)F
InChIInChI=1S/C19H16F2N2O4S/c1-26-16-7-6-14(8-17(16)27-19(20)21)23(10-15-9-22-11-28-15)13-4-2-12(3-5-13)18(24)25/h2-9,11,19H,10H2,1H3,(H,24,25)
InChIKeyJICKBYJUOLMAOF-UHFFFAOYSA-N
XLogP4.79
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]-N,N-dimethylbenzamide
CID 59179164
4-[3-(difluoromethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59178994
2-[4-[3,4-bis(difluoromethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]phenyl]acetic acid
CID 59179028
4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 91130428
3-[3-(difluoromethoxy)-4-methoxy-N-(1,3-oxazol-5-ylmethyl)anilino]benzoic acid
CID 44603138
1-[3,4-bis(difluoromethoxy)phenyl]-2-(3,4-dimethoxyphenyl)-1-(1,3-oxazol-5-ylmethyl)-2-(1,3-thiazol-5-ylmethyl)hydrazine
CID 91387047
1-[4-[3,4-bis(difluoromethoxy)-N-(pyrimidin-5-ylmethyl)anilino]phenyl]ethanone
CID 59179134
3-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid;4-[4-(difluoromethoxy)-3-propan-2-yloxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 68523854
4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179003
tert-butyl 4-[[5-(difluoromethoxy)-6-ethoxy-2-pyridinyl]-(1,3-thiazol-5-ylmethyl)amino]benzoate
CID 68925224
3-[4-methoxy-3-[2-(oxolan-3-yl)ethoxy]-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 90794449
3-[4-methoxy-3-propan-2-yloxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179214

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid?
The IUPAC name of 4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid (CID 59179046) is 4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid.
What is the SMILES notation for 4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid?
The canonical SMILES for 4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid is COc1ccc(N(Cc2cncs2)c2ccc(C(=O)O)cc2)cc1OC(F)F.
What is the InChIKey of 4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid?
The InChIKey is JICKBYJUOLMAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O4S/c1-26-16-7-6-14(8-17(16)27-19(20)21)23(10-15-9-22-11-28-15)13-4-2-12(3-5-13)18(24)25/h2-9,11,19H,10H2,1H3,(H,24,25).
What are the key properties of 4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid?
4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid has a molecular weight of 406.41 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)-4-methoxy-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid is sourced from PubChem (CID 59179046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).