4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C18H17N5O3S — CID 1386085

IUPAC4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCc1cccc(C)c1NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H17N5O3S/c1-11-4-3-5-12(2)16(11)19-15(24)10-27-18-20-21-22-23(18)14-8-6-13(7-9-14)17(25)26/h3-9H,10H2,1-2H3,(H,19,24)(H,25,26)
InChIKeyCVVNLECKZRYEIZ-UHFFFAOYSA-N
MW383.43 g/mol
LogP2.71
Rot. Bonds6

About 4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 1386085) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is 4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID1386085
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC Name4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCc1cccc(C)c1NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H17N5O3S/c1-11-4-3-5-12(2)16(11)19-15(24)10-27-18-20-21-22-23(18)14-8-6-13(7-9-14)17(25)26/h3-9H,10H2,1-2H3,(H,19,24)(H,25,26)
InChIKeyCVVNLECKZRYEIZ-UHFFFAOYSA-N
XLogP2.71
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 1386085) is 4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is Cc1cccc(C)c1NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is CVVNLECKZRYEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-11-4-3-5-12(2)16(11)19-15(24)10-27-18-20-21-22-23(18)14-8-6-13(7-9-14)17(25)26/h3-9H,10H2,1-2H3,(H,19,24)(H,25,26).
What are the key properties of 4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 383.43 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 1386085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).