7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one

C16H18N2O2S — CID 87397447

IUPAC7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(N3C=CSC3)c(=O)oc2c1
InChIInChI=1S/C16H18N2O2S/c1-3-17(4-2)13-6-5-12-9-14(18-7-8-21-11-18)16(19)20-15(12)10-13/h5-10H,3-4,11H2,1-2H3
InChIKeyCTCVYSMSMISDFH-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.62
Rot. Bonds4

About 7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one

7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one (PubChem CID 87397447) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one
PubChem CID87397447
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(N3C=CSC3)c(=O)oc2c1
InChIInChI=1S/C16H18N2O2S/c1-3-17(4-2)13-6-5-12-9-14(18-7-8-21-11-18)16(19)20-15(12)10-13/h5-10H,3-4,11H2,1-2H3
InChIKeyCTCVYSMSMISDFH-UHFFFAOYSA-N
XLogP3.62
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one (CID 87397447) is 7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one is CCN(CC)c1ccc2cc(N3C=CSC3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one?
The InChIKey is CTCVYSMSMISDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-3-17(4-2)13-6-5-12-9-14(18-7-8-21-11-18)16(19)20-15(12)10-13/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one?
7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one has a molecular weight of 302.40 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-(2H-1,3-thiazol-3-yl)chromen-2-one is sourced from PubChem (CID 87397447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).