3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one

C18H12N4O3S — CID 1293242

IUPAC3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one
SMILESO=C(CSc1nnnn1-c1ccccc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H12N4O3S/c23-15(14-10-12-6-4-5-9-16(12)25-17(14)24)11-26-18-19-20-21-22(18)13-7-2-1-3-8-13/h1-10H,11H2
InChIKeyVQSJDEUTPVXPOG-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.74
Rot. Bonds5

About 3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one

3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one (PubChem CID 1293242) has the molecular formula C18H12N4O3S and a molecular weight of 364.39 g/mol. Its IUPAC name is 3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one
PubChem CID1293242
Molecular FormulaC18H12N4O3S
Molecular Weight364.39 g/mol
Exact Mass364.06
IUPAC Name3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one
SMILESO=C(CSc1nnnn1-c1ccccc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H12N4O3S/c23-15(14-10-12-6-4-5-9-16(12)25-17(14)24)11-26-18-19-20-21-22(18)13-7-2-1-3-8-13/h1-10H,11H2
InChIKeyVQSJDEUTPVXPOG-UHFFFAOYSA-N
XLogP2.74
TPSA90.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one?
The IUPAC name of 3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one (CID 1293242) is 3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one.
What is the SMILES notation for 3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one?
The canonical SMILES for 3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one is O=C(CSc1nnnn1-c1ccccc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one?
The InChIKey is VQSJDEUTPVXPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O3S/c23-15(14-10-12-6-4-5-9-16(12)25-17(14)24)11-26-18-19-20-21-22(18)13-7-2-1-3-8-13/h1-10H,11H2.
What are the key properties of 3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one?
3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one has a molecular weight of 364.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]chromen-2-one is sourced from PubChem (CID 1293242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).