3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid

C20H20N2O6S — CID 175564410

IUPAC3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1N(c1coc(-c2ccc(C(C)C)cc2)n1)S(=O)O
InChIInChI=1S/C20H20N2O6S/c1-12(2)13-4-6-14(7-5-13)19-21-18(11-28-19)22(29(25)26)16-9-8-15(20(23)24)10-17(16)27-3/h4-12H,1-3H3,(H,23,24)(H,25,26)
InChIKeyREYXFRDVUNYFAB-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.45
Rot. Bonds7

About 3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid

3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid (PubChem CID 175564410) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is 3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid
PubChem CID175564410
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1N(c1coc(-c2ccc(C(C)C)cc2)n1)S(=O)O
InChIInChI=1S/C20H20N2O6S/c1-12(2)13-4-6-14(7-5-13)19-21-18(11-28-19)22(29(25)26)16-9-8-15(20(23)24)10-17(16)27-3/h4-12H,1-3H3,(H,23,24)(H,25,26)
InChIKeyREYXFRDVUNYFAB-UHFFFAOYSA-N
XLogP4.45
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]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

4-(2-chloro-5-methoxyphenoxy)-3-(2-hydroxyethoxy)-5-[(5-propan-2-yl-2-pyridinyl)-sulfinoamino]benzoic acid
CID 57177447
4-[4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]-sulfinoamino]-3-methoxyphenyl]benzoic acid
CID 175564373
3-methoxy-4-propan-2-ylbenzoic acid
CID 20750185
4-methyl-3-(4-propan-2-ylphenyl)benzoic acid
CID 67519519
3-methyl-5-[5-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 126762897
[2-(4-aminophenyl)-1,3-oxazol-4-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 67120371
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
2-(4-bromophenyl)-5-(2-methoxy-4-methoxycarbonyl-N-sulfinoanilino)thiophene
CID 175564414
4-(3,4-dichlorophenyl)-3,5-dimethoxybenzoic acid
CID 16768707
4-chloro-3-(4-propan-2-ylphenyl)benzoic acid
CID 82124138
3-(dimethylamino)-4-methoxybenzoic acid;hydrochloride
CID 53429691

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid (CID 175564410) is 3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid is COc1cc(C(=O)O)ccc1N(c1coc(-c2ccc(C(C)C)cc2)n1)S(=O)O.
What is the InChIKey of 3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid?
The InChIKey is REYXFRDVUNYFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-12(2)13-4-6-14(7-5-13)19-21-18(11-28-19)22(29(25)26)16-9-8-15(20(23)24)10-17(16)27-3/h4-12H,1-3H3,(H,23,24)(H,25,26).
What are the key properties of 3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid?
3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid has a molecular weight of 416.46 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-(4-propan-2-ylphenyl)-1,3-oxazol-4-yl]-sulfinoamino]benzoic acid is sourced from PubChem (CID 175564410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).