3-(thiadiazol-4-yl)chromen-2-one

C11H6N2O2S — CID 5234367

IUPAC3-(thiadiazol-4-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csnn1
InChIInChI=1S/C11H6N2O2S/c14-11-8(9-6-16-13-12-9)5-7-3-1-2-4-10(7)15-11/h1-6H
InChIKeyKKPLQMFYEOTBEP-UHFFFAOYSA-N
MW230.25 g/mol
LogP2.31
Rot. Bonds1

About 3-(thiadiazol-4-yl)chromen-2-one

3-(thiadiazol-4-yl)chromen-2-one (PubChem CID 5234367) has the molecular formula C11H6N2O2S and a molecular weight of 230.25 g/mol. Its IUPAC name is 3-(thiadiazol-4-yl)chromen-2-one.

Molecular Properties

Compound Name3-(thiadiazol-4-yl)chromen-2-one
PubChem CID5234367
Molecular FormulaC11H6N2O2S
Molecular Weight230.25 g/mol
Exact Mass230.01
IUPAC Name3-(thiadiazol-4-yl)chromen-2-one
SMILESO=c1oc2ccccc2cc1-c1csnn1
InChIInChI=1S/C11H6N2O2S/c14-11-8(9-6-16-13-12-9)5-7-3-1-2-4-10(7)15-11/h1-6H
InChIKeyKKPLQMFYEOTBEP-UHFFFAOYSA-N
XLogP2.31
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methylphenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate
CID 16015220
6-bromo-3-(1,2,3-thiadiazol-4-yl)-2H-chromen-2-one
CID 22424268
7-Hydroxy-3-(thiadiazol-4-yl)chromen-2-one
CID 22424375
6-fluoro-3-(1,2,3-thiadiazol-4-yl)-2H-chromen-2-one
CID 7245845
[2-(Thiadiazol-4-yl)phenyl] cyclopropanecarboxylate
CID 69363613
4-Pentylsulfanyl-5-prop-2-enyl-3-(thiadiazol-4-yl)chromen-2-one
CID 88836180
6-Chloro-3-(thiadiazol-4-yl)chromen-2-one
CID 7245846
6-Methoxy-3-(thiadiazol-4-yl)chromen-2-one
CID 22424269
8-Methoxy-3-(thiadiazol-4-yl)chromen-2-one
CID 22424270
6,8-Dibromo-3-(thiadiazol-4-yl)chromen-2-one
CID 100921268
2-(Thiadiazol-4-yl)benzo[f]chromen-3-one
CID 100921269
6-Methyl-3-(thiadiazol-4-yl)chromen-2-one
CID 100921270

Frequently Asked Questions

What is the IUPAC name of 3-(thiadiazol-4-yl)chromen-2-one?
The IUPAC name of 3-(thiadiazol-4-yl)chromen-2-one (CID 5234367) is 3-(thiadiazol-4-yl)chromen-2-one.
What is the SMILES notation for 3-(thiadiazol-4-yl)chromen-2-one?
The canonical SMILES for 3-(thiadiazol-4-yl)chromen-2-one is O=c1oc2ccccc2cc1-c1csnn1.
What is the InChIKey of 3-(thiadiazol-4-yl)chromen-2-one?
The InChIKey is KKPLQMFYEOTBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O2S/c14-11-8(9-6-16-13-12-9)5-7-3-1-2-4-10(7)15-11/h1-6H.
What are the key properties of 3-(thiadiazol-4-yl)chromen-2-one?
3-(thiadiazol-4-yl)chromen-2-one has a molecular weight of 230.25 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiadiazol-4-yl)chromen-2-one is sourced from PubChem (CID 5234367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).