2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate

C16H12NO5S- — CID 54706663

IUPAC2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)c(C(=O)O)oc2cc1[O-]
InChIInChI=1S/C16H13NO5S/c1-3-8-4-9-11(5-10(8)18)22-14(16(20)21)12(13(9)19)15-17-7(2)6-23-15/h4-6,18H,3H2,1-2H3,(H,20,21)/p-1
InChIKeyPFGDGIBMAMLUQT-UHFFFAOYSA-M
MW330.34 g/mol
LogP2.56
Rot. Bonds3

About 2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate

2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate (PubChem CID 54706663) has the molecular formula C16H12NO5S- and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate.

Molecular Properties

Compound Name2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate
PubChem CID54706663
Molecular FormulaC16H12NO5S-
Molecular Weight330.34 g/mol
Exact Mass330.04
IUPAC Name2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate
SMILESCCc1cc2c(=O)c(-c3nc(C)cs3)c(C(=O)O)oc2cc1[O-]
InChIInChI=1S/C16H13NO5S/c1-3-8-4-9-11(5-10(8)18)22-14(16(20)21)12(13(9)19)15-17-7(2)6-23-15/h4-6,18H,3H2,1-2H3,(H,20,21)/p-1
InChIKeyPFGDGIBMAMLUQT-UHFFFAOYSA-M
XLogP2.56
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate?
The IUPAC name of 2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate (CID 54706663) is 2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate.
What is the SMILES notation for 2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate?
The canonical SMILES for 2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate is CCc1cc2c(=O)c(-c3nc(C)cs3)c(C(=O)O)oc2cc1[O-].
What is the InChIKey of 2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate?
The InChIKey is PFGDGIBMAMLUQT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13NO5S/c1-3-8-4-9-11(5-10(8)18)22-14(16(20)21)12(13(9)19)15-17-7(2)6-23-15/h4-6,18H,3H2,1-2H3,(H,20,21)/p-1.
What are the key properties of 2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate?
2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate has a molecular weight of 330.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-olate is sourced from PubChem (CID 54706663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).