4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid

C16H16N2O6S — CID 167476178

IUPAC4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSNc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C16H16N2O6S/c1-23-13-7-9(15(19)20)3-5-11(13)17-25-18-12-6-4-10(16(21)22)8-14(12)24-2/h3-8,17-18H,1-2H3,(H,19,20)(H,21,22)
InChIKeySMKJJXSEKFZBDO-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.19
Rot. Bonds8

About 4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid

4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid (PubChem CID 167476178) has the molecular formula C16H16N2O6S and a molecular weight of 364.38 g/mol. Its IUPAC name is 4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
PubChem CID167476178
Molecular FormulaC16H16N2O6S
Molecular Weight364.38 g/mol
Exact Mass364.07
IUPAC Name4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSNc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C16H16N2O6S/c1-23-13-7-9(15(19)20)3-5-11(13)17-25-18-12-6-4-10(16(21)22)8-14(12)24-2/h3-8,17-18H,1-2H3,(H,19,20)(H,21,22)
InChIKeySMKJJXSEKFZBDO-UHFFFAOYSA-N
XLogP3.19
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[7-(4-carboxy-2-methoxyanilino)sulfanylnaphthalen-2-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476539
4-(2-hydroxyhydrazinyl)-3-methoxybenzoic acid
CID 176970330
3-methoxy-4-(methoxycarbonylamino)benzoic acid
CID 58375560
(4-carboxy-2-methoxyanilino)-dihydroxy-methylazanium
CID 176970364
4-(carbamothioylamino)-3-methoxybenzoic acid
CID 91875438
4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
CID 19099511
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid
CID 167476153
4-[[(2R)-2-aminopropanoyl]amino]-3-methoxybenzoic acid
CID 167188995
3-methoxy-4-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606277
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847
4-amino-3-methoxybenzoic acid;ethane
CID 91282219

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid?
The IUPAC name of 4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid (CID 167476178) is 4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid?
The canonical SMILES for 4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1NSNc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid?
The InChIKey is SMKJJXSEKFZBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6S/c1-23-13-7-9(15(19)20)3-5-11(13)17-25-18-12-6-4-10(16(21)22)8-14(12)24-2/h3-8,17-18H,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid?
4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid has a molecular weight of 364.38 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carboxy-2-methoxyanilino)sulfanylamino]-3-methoxybenzoic acid is sourced from PubChem (CID 167476178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).