2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid

C13H13N5O5S — CID 2918703

IUPAC2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnnn1CC(=O)O
InChIInChI=1S/C13H13N5O5S/c1-23-12(22)8-4-2-3-5-9(8)14-10(19)7-24-13-15-16-17-18(13)6-11(20)21/h2-5H,6-7H2,1H3,(H,14,19)(H,20,21)
InChIKeyKDHWPNJZKROHIX-UHFFFAOYSA-N
MW351.34 g/mol
LogP0.28
Rot. Bonds7

About 2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid

2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid (PubChem CID 2918703) has the molecular formula C13H13N5O5S and a molecular weight of 351.34 g/mol. Its IUPAC name is 2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
PubChem CID2918703
Molecular FormulaC13H13N5O5S
Molecular Weight351.34 g/mol
Exact Mass351.06
IUPAC Name2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid
SMILESCOC(=O)c1ccccc1NC(=O)CSc1nnnn1CC(=O)O
InChIInChI=1S/C13H13N5O5S/c1-23-12(22)8-4-2-3-5-9(8)14-10(19)7-24-13-15-16-17-18(13)6-11(20)21/h2-5H,6-7H2,1H3,(H,14,19)(H,20,21)
InChIKeyKDHWPNJZKROHIX-UHFFFAOYSA-N
XLogP0.28
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid (CID 2918703) is 2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid is COC(=O)c1ccccc1NC(=O)CSc1nnnn1CC(=O)O.
What is the InChIKey of 2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
The InChIKey is KDHWPNJZKROHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5S/c1-23-12(22)8-4-2-3-5-9(8)14-10(19)7-24-13-15-16-17-18(13)6-11(20)21/h2-5H,6-7H2,1H3,(H,14,19)(H,20,21).
What are the key properties of 2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid?
2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid has a molecular weight of 351.34 g/mol, XLogP of 0.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(2-methoxycarbonylanilino)-2-oxoethyl]sulfanyltetrazol-1-yl]acetic acid is sourced from PubChem (CID 2918703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).