3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile

C20H14N2O4S — CID 21297698

IUPAC3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile
SMILESCCOc1cc2oc(=O)c(-c3nc4ccccc4s3)c(C#N)c2cc1OC
InChIInChI=1S/C20H14N2O4S/c1-3-25-16-9-14-11(8-15(16)24-2)12(10-21)18(20(23)26-14)19-22-13-6-4-5-7-17(13)27-19/h4-9H,3H2,1-2H3
InChIKeyHVNXBIWDYBQXNM-UHFFFAOYSA-N
MW378.41 g/mol
LogP4.35
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile

3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile (PubChem CID 21297698) has the molecular formula C20H14N2O4S and a molecular weight of 378.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile
PubChem CID21297698
Molecular FormulaC20H14N2O4S
Molecular Weight378.41 g/mol
Exact Mass378.07
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile
SMILESCCOc1cc2oc(=O)c(-c3nc4ccccc4s3)c(C#N)c2cc1OC
InChIInChI=1S/C20H14N2O4S/c1-3-25-16-9-14-11(8-15(16)24-2)12(10-21)18(20(23)26-14)19-22-13-6-4-5-7-17(13)27-19/h4-9H,3H2,1-2H3
InChIKeyHVNXBIWDYBQXNM-UHFFFAOYSA-N
XLogP4.35
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.35
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 3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile (CID 21297698) is 3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile is CCOc1cc2oc(=O)c(-c3nc4ccccc4s3)c(C#N)c2cc1OC.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile?
The InChIKey is HVNXBIWDYBQXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O4S/c1-3-25-16-9-14-11(8-15(16)24-2)12(10-21)18(20(23)26-14)19-22-13-6-4-5-7-17(13)27-19/h4-9H,3H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile?
3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile has a molecular weight of 378.41 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-ethoxy-6-methoxy-2-oxochromene-4-carbonitrile is sourced from PubChem (CID 21297698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).