[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate

C38H28N4O8S2 — CID 139052891

IUPAC[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CN(C)C(=O)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/2C19H14N2O4S/c2*1-21(2)19(23)24-12-8-7-11-9-13(18(22)25-15(11)10-12)17-20-14-5-3-4-6-16(14)26-17/h2*3-10H,1-2H3
InChIKeyGJCHCUUJMAOWPY-UHFFFAOYSA-N
MW732.80 g/mol
LogP8.26
Rot. Bonds4

About [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate

[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate (PubChem CID 139052891) has the molecular formula C38H28N4O8S2 and a molecular weight of 732.80 g/mol. Its IUPAC name is [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate
PubChem CID139052891
Molecular FormulaC38H28N4O8S2
Molecular Weight732.80 g/mol
Exact Mass732.13
IUPAC Name[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CN(C)C(=O)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/2C19H14N2O4S/c2*1-21(2)19(23)24-12-8-7-11-9-13(18(22)25-15(11)10-12)17-20-14-5-3-4-6-16(14)26-17/h2*3-10H,1-2H3
InChIKeyGJCHCUUJMAOWPY-UHFFFAOYSA-N
XLogP8.26
TPSA145.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.80
LogP ≤ 58.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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)-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The IUPAC name of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate (CID 139052891) is [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The canonical SMILES for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.CN(C)C(=O)Oc1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate?
The InChIKey is GJCHCUUJMAOWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14N2O4S/c2*1-21(2)19(23)24-12-8-7-11-9-13(18(22)25-15(11)10-12)17-20-14-5-3-4-6-16(14)26-17/h2*3-10H,1-2H3.
What are the key properties of [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate?
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate has a molecular weight of 732.80 g/mol, XLogP of 8.26, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 139052891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).