7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one

C16H17N3O2S — CID 10519425

IUPAC7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nnc(C)s3)c(=O)oc2c1
InChIInChI=1S/C16H17N3O2S/c1-4-19(5-2)12-7-6-11-8-13(15-18-17-10(3)22-15)16(20)21-14(11)9-12/h6-9H,4-5H2,1-3H3
InChIKeyQPOXBPBYPMCTNX-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.47
Rot. Bonds4

About 7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one

7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one (PubChem CID 10519425) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
PubChem CID10519425
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one
SMILESCCN(CC)c1ccc2cc(-c3nnc(C)s3)c(=O)oc2c1
InChIInChI=1S/C16H17N3O2S/c1-4-19(5-2)12-7-6-11-8-13(15-18-17-10(3)22-15)16(20)21-14(11)9-12/h6-9H,4-5H2,1-3H3
InChIKeyQPOXBPBYPMCTNX-UHFFFAOYSA-N
XLogP3.47
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one (CID 10519425) is 7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one is CCN(CC)c1ccc2cc(-c3nnc(C)s3)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one?
The InChIKey is QPOXBPBYPMCTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-4-19(5-2)12-7-6-11-8-13(15-18-17-10(3)22-15)16(20)21-14(11)9-12/h6-9H,4-5H2,1-3H3.
What are the key properties of 7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one?
7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one has a molecular weight of 315.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-(5-methyl-1,3,4-thiadiazol-2-yl)chromen-2-one is sourced from PubChem (CID 10519425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).