4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate

C18H15N2O5S- — CID 3619311

IUPAC4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate
SMILESCCc1sc(NC(=O)CCC(=O)[O-])nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C18H16N2O5S/c1-2-13-16(20-18(26-13)19-14(21)7-8-15(22)23)11-9-10-5-3-4-6-12(10)25-17(11)24/h3-6,9H,2,7-8H2,1H3,(H,22,23)(H,19,20,21)/p-1
InChIKeyZIZTXRPVPAJIMG-UHFFFAOYSA-M
MW371.39 g/mol
LogP1.95
Rot. Bonds6

About 4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate

4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate (PubChem CID 3619311) has the molecular formula C18H15N2O5S- and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate
PubChem CID3619311
Molecular FormulaC18H15N2O5S-
Molecular Weight371.39 g/mol
Exact Mass371.07
IUPAC Name4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate
SMILESCCc1sc(NC(=O)CCC(=O)[O-])nc1-c1cc2ccccc2oc1=O
InChIInChI=1S/C18H16N2O5S/c1-2-13-16(20-18(26-13)19-14(21)7-8-15(22)23)11-9-10-5-3-4-6-12(10)25-17(11)24/h3-6,9H,2,7-8H2,1H3,(H,22,23)(H,19,20,21)/p-1
InChIKeyZIZTXRPVPAJIMG-UHFFFAOYSA-M
XLogP1.95
TPSA112.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.95
H-Bond Donors ≤ 51
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 4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate?
The IUPAC name of 4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate (CID 3619311) is 4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate.
What is the SMILES notation for 4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate?
The canonical SMILES for 4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate is CCc1sc(NC(=O)CCC(=O)[O-])nc1-c1cc2ccccc2oc1=O.
What is the InChIKey of 4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate?
The InChIKey is ZIZTXRPVPAJIMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N2O5S/c1-2-13-16(20-18(26-13)19-14(21)7-8-15(22)23)11-9-10-5-3-4-6-12(10)25-17(11)24/h3-6,9H,2,7-8H2,1H3,(H,22,23)(H,19,20,21)/p-1.
What are the key properties of 4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate?
4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate has a molecular weight of 371.39 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethyl-4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 3619311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).