ethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate

C18H16N2O5S — CID 13177587

IUPACethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nc(-c2ccc3oc(C)c(C)c(=O)c3c2)cs1
InChIInChI=1S/C18H16N2O5S/c1-4-24-17(23)16(22)20-18-19-13(8-26-18)11-5-6-14-12(7-11)15(21)9(2)10(3)25-14/h5-8H,4H2,1-3H3,(H,19,20,22)
InChIKeyCQLJWBAKVWTERD-UHFFFAOYSA-N
MW372.40 g/mol
LogP3.03
Rot. Bonds3

About ethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate

ethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate (PubChem CID 13177587) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is ethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
PubChem CID13177587
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Nameethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nc(-c2ccc3oc(C)c(C)c(=O)c3c2)cs1
InChIInChI=1S/C18H16N2O5S/c1-4-24-17(23)16(22)20-18-19-13(8-26-18)11-5-6-14-12(7-11)15(21)9(2)10(3)25-14/h5-8H,4H2,1-3H3,(H,19,20,22)
InChIKeyCQLJWBAKVWTERD-UHFFFAOYSA-N
XLogP3.03
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate (CID 13177587) is ethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1nc(-c2ccc3oc(C)c(C)c(=O)c3c2)cs1.
What is the InChIKey of ethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is CQLJWBAKVWTERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-4-24-17(23)16(22)20-18-19-13(8-26-18)11-5-6-14-12(7-11)15(21)9(2)10(3)25-14/h5-8H,4H2,1-3H3,(H,19,20,22).
What are the key properties of ethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate?
ethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 372.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2,3-dimethyl-4-oxochromen-6-yl)-1,3-thiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 13177587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).