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

C19H13N3O5S2 — CID 167476809

IUPAC3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1csc(C#Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H13N3O5S2/c1-27-16-10-13(19(23)24)5-8-15(16)21-29-18-11-28-17(20-18)9-4-12-2-6-14(7-3-12)22(25)26/h2-3,5-8,10-11,21H,1H3,(H,23,24)
InChIKeyHMCVYCDYKGGPER-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.28
Rot. Bonds6

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

3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid (PubChem CID 167476809) has the molecular formula C19H13N3O5S2 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
PubChem CID167476809
Molecular FormulaC19H13N3O5S2
Molecular Weight427.46 g/mol
Exact Mass427.03
IUPAC Name3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
SMILESCOc1cc(C(=O)O)ccc1NSc1csc(C#Cc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C19H13N3O5S2/c1-27-16-10-13(19(23)24)5-8-15(16)21-29-18-11-28-17(20-18)9-4-12-2-6-14(7-3-12)22(25)26/h2-3,5-8,10-11,21H,1H3,(H,23,24)
InChIKeyHMCVYCDYKGGPER-UHFFFAOYSA-N
XLogP4.28
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-[[2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167475311
4-[[2-(2-cyanophenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167475705
4-[[2-[2-(4-hydroxyphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]-3-methoxybenzoic acid
CID 167476217
3-methoxy-4-[[2-(2-methylnaphthalen-1-yl)-1,3-thiazol-4-yl]sulfanylamino]benzoic acid
CID 167475917
4-[[2-(3-cyclohexylphenyl)-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476127
3-methoxy-4-[[2-[2-(3-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476813
3-methoxy-4-[[2-[2-(2-methylphenyl)ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167476237
3-methoxy-4-(4-nitrophenoxy)benzoic acid
CID 61395589
ethoxy-[3-methoxy-4-[[2-[2-[3-(trifluoromethoxy)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfanylamino]phenyl]phosphinic acid
CID 167475877
4-[[2-[7-(4,4-difluorocyclohexyl)naphthalen-2-yl]-1,3-thiazol-4-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476384
3-methoxy-4-[[2-[2-[2-(trifluoromethyl)phenyl]ethynyl]-1,3-thiazol-4-yl]sulfonylamino]benzoic acid
CID 167475765
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid?
The IUPAC name of 3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid (CID 167476809) is 3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid?
The canonical SMILES for 3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid is COc1cc(C(=O)O)ccc1NSc1csc(C#Cc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid?
The InChIKey is HMCVYCDYKGGPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O5S2/c1-27-16-10-13(19(23)24)5-8-15(16)21-29-18-11-28-17(20-18)9-4-12-2-6-14(7-3-12)22(25)26/h2-3,5-8,10-11,21H,1H3,(H,23,24).
What are the key properties of 3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid?
3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid has a molecular weight of 427.46 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[2-[2-(4-nitrophenyl)ethynyl]-1,3-thiazol-4-yl]sulfanylamino]benzoic acid is sourced from PubChem (CID 167476809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).