[3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate

C19H10N2O4S — CID 13422912

IUPAC[3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(C#N)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C19H10N2O4S/c1-10(22)24-11-6-7-12-13(9-20)17(19(23)25-15(12)8-11)18-21-14-4-2-3-5-16(14)26-18/h2-8H,1H3
InChIKeyBKZFWMZLNOTFDK-UHFFFAOYSA-N
MW362.37 g/mol
LogP3.87
Rot. Bonds2

About [3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate

[3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate (PubChem CID 13422912) has the molecular formula C19H10N2O4S and a molecular weight of 362.37 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate
PubChem CID13422912
Molecular FormulaC19H10N2O4S
Molecular Weight362.37 g/mol
Exact Mass362.04
IUPAC Name[3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(C#N)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C19H10N2O4S/c1-10(22)24-11-6-7-12-13(9-20)17(19(23)25-15(12)8-11)18-21-14-4-2-3-5-16(14)26-18/h2-8H,1H3
InChIKeyBKZFWMZLNOTFDK-UHFFFAOYSA-N
XLogP3.87
TPSA93.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.37
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate (CID 13422912) is [3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate is CC(=O)Oc1ccc2c(C#N)c(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate?
The InChIKey is BKZFWMZLNOTFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2O4S/c1-10(22)24-11-6-7-12-13(9-20)17(19(23)25-15(12)8-11)18-21-14-4-2-3-5-16(14)26-18/h2-8H,1H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate?
[3-(1,3-benzothiazol-2-yl)-4-cyano-2-oxochromen-7-yl] acetate has a molecular weight of 362.37 g/mol, XLogP of 3.87, 2 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)-4-cyano-2-oxochromen-7-yl] acetate is sourced from PubChem (CID 13422912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).