4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid

C22H26N2O4S — CID 70233792

IUPAC4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid
SMILESCCOc1cc(N(CC2CN=CS2)c2ccc(C(=O)O)cc2)ccc1OC(C)C
InChIInChI=1S/C22H26N2O4S/c1-4-27-21-11-18(9-10-20(21)28-15(2)3)24(13-19-12-23-14-29-19)17-7-5-16(6-8-17)22(25)26/h5-11,14-15,19H,4,12-13H2,1-3H3,(H,25,26)
InChIKeyLPADHTFGVSNHLN-UHFFFAOYSA-N
MW414.53 g/mol
LogP4.85
Rot. Bonds9

About 4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid

4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid (PubChem CID 70233792) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid.

Molecular Properties

Compound Name4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid
PubChem CID70233792
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Name4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid
SMILESCCOc1cc(N(CC2CN=CS2)c2ccc(C(=O)O)cc2)ccc1OC(C)C
InChIInChI=1S/C22H26N2O4S/c1-4-27-21-11-18(9-10-20(21)28-15(2)3)24(13-19-12-23-14-29-19)17-7-5-16(6-8-17)22(25)26/h5-11,14-15,19H,4,12-13H2,1-3H3,(H,25,26)
InChIKeyLPADHTFGVSNHLN-UHFFFAOYSA-N
XLogP4.85
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl 3-ethoxy-4-propan-2-yloxybenzoate
CID 82186234
4-[3-ethoxy-4-methoxy-N-(pyrimidin-5-ylmethyl)anilino]benzoic acid
CID 59179003
4-[3-butoxy-4-(1-fluoroethoxy)-N-(1,3-thiazol-5-ylmethyl)anilino]benzoic acid
CID 91130428
4-[4-ethoxy-3-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 59179014
6-(3-cyclopropyloxy-N-ethyl-4-propan-2-ylanilino)pyridine-3-carboxylic acid
CID 102485294
tert-butyl 4-[4-(difluoromethoxy)-3-ethoxy-N-(pyrazin-2-ylmethyl)anilino]benzoate
CID 68552685
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
2-cyclopropyl-1-(3,4-diethoxyphenyl)propan-1-one
CID 83154555
3-[(3,4-diethoxybenzoyl)-methylamino]-2-methylpropanoic acid
CID 119227905
2-ethoxy-5-propan-2-yloxybenzoic acid
CID 152600647
1-(3-ethoxy-4-propan-2-yloxyphenyl)butan-2-one
CID 82160972
4-[3-(cyclopropylmethoxy)-4-methoxy-N-(pyridin-3-ylmethyl)anilino]benzoic acid
CID 10158101

Frequently Asked Questions

What is the IUPAC name of 4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid?
The IUPAC name of 4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid (CID 70233792) is 4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid.
What is the SMILES notation for 4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid?
The canonical SMILES for 4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid is CCOc1cc(N(CC2CN=CS2)c2ccc(C(=O)O)cc2)ccc1OC(C)C.
What is the InChIKey of 4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid?
The InChIKey is LPADHTFGVSNHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-4-27-21-11-18(9-10-20(21)28-15(2)3)24(13-19-12-23-14-29-19)17-7-5-16(6-8-17)22(25)26/h5-11,14-15,19H,4,12-13H2,1-3H3,(H,25,26).
What are the key properties of 4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid?
4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid has a molecular weight of 414.53 g/mol, XLogP of 4.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(4,5-dihydro-1,3-thiazol-5-ylmethyl)-3-ethoxy-4-propan-2-yloxyanilino]benzoic acid is sourced from PubChem (CID 70233792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).