4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C16H14N2O3S — CID 4894986

IUPAC4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCc1cc(=O)oc2c3c(ccc12)OCN(c1nccs1)C3
InChIInChI=1S/C16H14N2O3S/c1-2-10-7-14(19)21-15-11(10)3-4-13-12(15)8-18(9-20-13)16-17-5-6-22-16/h3-7H,2,8-9H2,1H3
InChIKeyZKASVUOKACXDAH-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.17
Rot. Bonds2

About 4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 4894986) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID4894986
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCc1cc(=O)oc2c3c(ccc12)OCN(c1nccs1)C3
InChIInChI=1S/C16H14N2O3S/c1-2-10-7-14(19)21-15-11(10)3-4-13-12(15)8-18(9-20-13)16-17-5-6-22-16/h3-7H,2,8-9H2,1H3
InChIKeyZKASVUOKACXDAH-UHFFFAOYSA-N
XLogP3.17
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-ethyl-10-methyl-3-(1,3-thiazol-2-yl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4893084
N-[4-(4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)phenyl]acetamide
CID 4897785
6-chloro-9-(4-ethoxyphenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3721926
6-chloro-9-(3-chlorophenyl)-4-ethyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3769534
4-butyl-9-[(4-fluorophenyl)methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2021999
9-cyclopentyl-4-ethyl-9,10-dihydro-8H-pyrano[2,3-f][1,3]benzoxazin-9-ium-2-one
CID 7646810
6,7-dimethyl-4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]chromen-2-one
CID 18136600
9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 22426386
4-propyl-9-[[3-(trifluoromethyl)phenyl]methyl]-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3751746
methyl 2-(6-chloro-4-ethyl-2-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-9-yl)benzoate
CID 3814913
9-[2-(4-chlorophenyl)ethyl]-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 2044222
2-(6-ethyl-1-benzofuran-3-yl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]ethanone
CID 18138904

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 4894986) is 4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCc1cc(=O)oc2c3c(ccc12)OCN(c1nccs1)C3.
What is the InChIKey of 4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is ZKASVUOKACXDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-2-10-7-14(19)21-15-11(10)3-4-13-12(15)8-18(9-20-13)16-17-5-6-22-16/h3-7H,2,8-9H2,1H3.
What are the key properties of 4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 314.37 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-9-(1,3-thiazol-2-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 4894986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).