3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one

C13H8N2O2S — CID 71419333

IUPAC3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one
SMILESC=Nc1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C13H8N2O2S/c1-14-13-15-10(7-18-13)9-6-8-4-2-3-5-11(8)17-12(9)16/h2-7H,1H2
InChIKeyITYADJVPWIOYLI-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.25
Rot. Bonds2

About 3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one

3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one (PubChem CID 71419333) has the molecular formula C13H8N2O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one
PubChem CID71419333
Molecular FormulaC13H8N2O2S
Molecular Weight256.29 g/mol
Exact Mass256.03
IUPAC Name3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one
SMILESC=Nc1nc(-c2cc3ccccc3oc2=O)cs1
InChIInChI=1S/C13H8N2O2S/c1-14-13-15-10(7-18-13)9-6-8-4-2-3-5-11(8)17-12(9)16/h2-7H,1H2
InChIKeyITYADJVPWIOYLI-UHFFFAOYSA-N
XLogP3.25
TPSA55.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one?
The IUPAC name of 3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one (CID 71419333) is 3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one.
What is the SMILES notation for 3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one?
The canonical SMILES for 3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one is C=Nc1nc(-c2cc3ccccc3oc2=O)cs1.
What is the InChIKey of 3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one?
The InChIKey is ITYADJVPWIOYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O2S/c1-14-13-15-10(7-18-13)9-6-8-4-2-3-5-11(8)17-12(9)16/h2-7H,1H2.
What are the key properties of 3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one?
3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one has a molecular weight of 256.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(methylideneamino)-1,3-thiazol-4-yl]chromen-2-one is sourced from PubChem (CID 71419333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).