4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C17H15N5O4S — CID 1333190

IUPAC4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCOc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15N5O4S/c1-26-14-5-3-2-4-13(14)18-15(23)10-27-17-19-20-21-22(17)12-8-6-11(7-9-12)16(24)25/h2-9H,10H2,1H3,(H,18,23)(H,24,25)
InChIKeyRZWUZQJFISJLLZ-UHFFFAOYSA-N
MW385.41 g/mol
LogP2.10
Rot. Bonds7

About 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 1333190) has the molecular formula C17H15N5O4S and a molecular weight of 385.41 g/mol. Its IUPAC name is 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID1333190
Molecular FormulaC17H15N5O4S
Molecular Weight385.41 g/mol
Exact Mass385.08
IUPAC Name4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCOc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15N5O4S/c1-26-14-5-3-2-4-13(14)18-15(23)10-27-17-19-20-21-22(17)12-8-6-11(7-9-12)16(24)25/h2-9H,10H2,1H3,(H,18,23)(H,24,25)
InChIKeyRZWUZQJFISJLLZ-UHFFFAOYSA-N
XLogP2.10
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Methyl 4-(3-{[[(2-methoxyphenyl)imino](methylamino)methyl]thio}-2,5-dioxo-1-pyrrolidinyl)benzoate
CID 2869021
4-(5-((4-methoxybenzyl)thio)-1H-tetrazol-1-yl)benzoic acid
CID 700550
Methyl 2-[[2-[1-(4-methoxycarbonylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 2250467
2-[1-(2,5-Dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-[4-(piperidine-1-carbonyl)-phenyl]-acetamide
CID 646039
4-{5-[(2-Ethoxy-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzoic acid methyl ester
CID 653523
N-(4-acetylphenyl)-2-[[1-(3,5-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 1175547
N-(2-methoxyphenyl)-4-[[2-(1-methyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 2094416
4-[5-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]tetrazol-1-yl]benzamide
CID 2293252
N-(2-Methoxy-phenyl)-2-(1-p-tolyl-1H-tetrazol-5-ylsulfanyl)-acetamide
CID 2616947
N-[2-[1-(2-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]-2-phenylacetamide
CID 25163152
3-({[({1-[4-(methoxycarbonyl)phenyl]-1H-tetrazol-5-yl}sulfanyl)acetyl]amino}methyl)benzoic acid
CID 664987
4-{5-[(4-Ethoxy-phenylcarbamoyl)-methylsulfanyl]-tetrazol-1-yl}-benzamide
CID 2254911

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 1333190) is 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is COc1ccccc1NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is RZWUZQJFISJLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O4S/c1-26-14-5-3-2-4-13(14)18-15(23)10-27-17-19-20-21-22(17)12-8-6-11(7-9-12)16(24)25/h2-9H,10H2,1H3,(H,18,23)(H,24,25).
What are the key properties of 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 385.41 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2-methoxyanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 1333190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).