ethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate

C19H20N2O4S — CID 10761806

IUPACethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cc3ccc(N(CC)CC)cc3oc2=O)n1
InChIInChI=1S/C19H20N2O4S/c1-4-21(5-2)13-8-7-12-9-14(18(22)25-16(12)10-13)17-20-15(11-26-17)19(23)24-6-3/h7-11H,4-6H2,1-3H3
InChIKeyHPSKEQPMBGKXGD-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.94
Rot. Bonds6

About ethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate (PubChem CID 10761806) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is ethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate
PubChem CID10761806
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Nameethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(-c2cc3ccc(N(CC)CC)cc3oc2=O)n1
InChIInChI=1S/C19H20N2O4S/c1-4-21(5-2)13-8-7-12-9-14(18(22)25-16(12)10-13)17-20-15(11-26-17)19(23)24-6-3/h7-11H,4-6H2,1-3H3
InChIKeyHPSKEQPMBGKXGD-UHFFFAOYSA-N
XLogP3.94
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate (CID 10761806) is ethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(-c2cc3ccc(N(CC)CC)cc3oc2=O)n1.
What is the InChIKey of ethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is HPSKEQPMBGKXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-4-21(5-2)13-8-7-12-9-14(18(22)25-16(12)10-13)17-20-15(11-26-17)19(23)24-6-3/h7-11H,4-6H2,1-3H3.
What are the key properties of ethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 372.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 10761806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).