2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid

C18H17N5O3S — CID 18874200

IUPAC2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
SMILESCCc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H17N5O3S/c1-2-12-7-9-13(10-8-12)23-18(20-21-22-23)27-11-16(24)19-15-6-4-3-5-14(15)17(25)26/h3-10H,2,11H2,1H3,(H,19,24)(H,25,26)
InChIKeyPJKHJFKYSLDXDC-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.65
Rot. Bonds7

About 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid

2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid (PubChem CID 18874200) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
PubChem CID18874200
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
SMILESCCc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C18H17N5O3S/c1-2-12-7-9-13(10-8-12)23-18(20-21-22-23)27-11-16(24)19-15-6-4-3-5-14(15)17(25)26/h3-10H,2,11H2,1H3,(H,19,24)(H,25,26)
InChIKeyPJKHJFKYSLDXDC-UHFFFAOYSA-N
XLogP2.65
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethylphenyl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405208
N-(4-ethylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 555650
potassium 2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzoate
CID 44889777
N-(2,6-dimethylphenyl)-2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 1449734
N-(2-acetylphenyl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7561491
N-(4-ethylphenyl)-2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 18874225
methyl 4-chloro-2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoate
CID 1405221
2-[1-(4-butylphenyl)tetrazol-5-yl]sulfanyl-N-(2-fluorophenyl)acetamide
CID 7455481
N-[(1S)-1-(4-ethylphenyl)ethyl]-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 7757116
2-[1-(4-fluorophenyl)tetrazol-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18874212
N-cyclopentyl-2-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 2621097
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8793054

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid (CID 18874200) is 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid is CCc1ccc(-n2nnnc2SCC(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid?
The InChIKey is PJKHJFKYSLDXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-2-12-7-9-13(10-8-12)23-18(20-21-22-23)27-11-16(24)19-15-6-4-3-5-14(15)17(25)26/h3-10H,2,11H2,1H3,(H,19,24)(H,25,26).
What are the key properties of 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid?
2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid has a molecular weight of 383.43 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid is sourced from PubChem (CID 18874200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).