3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid

C22H18N2O3S2 — CID 167475917

IUPAC3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1csc(-c2c(C)ccc3ccccc23)n1
InChIInChI=1S/C22H18N2O3S2/c1-13-7-8-14-5-3-4-6-16(14)20(13)21-23-19(12-28-21)29-24-17-10-9-15(22(25)26)11-18(17)27-2/h3-12,24H,1-2H3,(H,25,26)
InChIKeyGDJGAPWWUHXGQG-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.10
Rot. Bonds6

About 3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid

3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid (PubChem CID 167475917) has the molecular formula C22H18N2O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
PubChem CID167475917
Molecular FormulaC22H18N2O3S2
Molecular Weight422.53 g/mol
Exact Mass422.08
IUPAC Name3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1csc(-c2c(C)ccc3ccccc23)n1
InChIInChI=1S/C22H18N2O3S2/c1-13-7-8-14-5-3-4-6-16(14)20(13)21-23-19(12-28-21)29-24-17-10-9-15(22(25)26)11-18(17)27-2/h3-12,24H,1-2H3,(H,25,26)
InChIKeyGDJGAPWWUHXGQG-UHFFFAOYSA-N
XLogP6.10
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid (CID 167475917) is 3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid is COc1cc(C(=O)O)ccc1NSc1csc(-c2c(C)ccc3ccccc23)n1.
What is the InChIKey of 3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid?
The InChIKey is GDJGAPWWUHXGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S2/c1-13-7-8-14-5-3-4-6-16(14)20(13)21-23-19(12-28-21)29-24-17-10-9-15(22(25)26)11-18(17)27-2/h3-12,24H,1-2H3,(H,25,26).
What are the key properties of 3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid?
3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid has a molecular weight of 422.53 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid is sourced from PubChem (CID 167475917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).