3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one

C16H12N2O3S — CID 155558984

IUPAC3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one
SMILESC=CCNc1ncc(C(=O)c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C16H12N2O3S/c1-2-7-17-16-18-9-13(22-16)14(19)11-8-10-5-3-4-6-12(10)21-15(11)20/h2-6,8-9H,1,7H2,(H,17,18)
InChIKeyPUCKPQARGAIYID-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.08
Rot. Bonds5

About 3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one

3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one (PubChem CID 155558984) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one
PubChem CID155558984
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one
SMILESC=CCNc1ncc(C(=O)c2cc3ccccc3oc2=O)s1
InChIInChI=1S/C16H12N2O3S/c1-2-7-17-16-18-9-13(22-16)14(19)11-8-10-5-3-4-6-12(10)21-15(11)20/h2-6,8-9H,1,7H2,(H,17,18)
InChIKeyPUCKPQARGAIYID-UHFFFAOYSA-N
XLogP3.08
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one?
The IUPAC name of 3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one (CID 155558984) is 3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one?
The canonical SMILES for 3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one is C=CCNc1ncc(C(=O)c2cc3ccccc3oc2=O)s1.
What is the InChIKey of 3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one?
The InChIKey is PUCKPQARGAIYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c1-2-7-17-16-18-9-13(22-16)14(19)11-8-10-5-3-4-6-12(10)21-15(11)20/h2-6,8-9H,1,7H2,(H,17,18).
What are the key properties of 3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one?
3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one has a molecular weight of 312.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(prop-2-enylamino)-1,3-thiazole-5-carbonyl]chromen-2-one is sourced from PubChem (CID 155558984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).