3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one

C20H20N2O2S — CID 141376466

IUPAC3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one
SMILESCC(C)NCc1ccc2c(c1)OC(=O)C(c1nc3ccccc3s1)C2
InChIInChI=1S/C20H20N2O2S/c1-12(2)21-11-13-7-8-14-10-15(20(23)24-17(14)9-13)19-22-16-5-3-4-6-18(16)25-19/h3-9,12,15,21H,10-11H2,1-2H3
InChIKeyZUOCJIYNYUKYKB-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.04
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one (PubChem CID 141376466) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one
PubChem CID141376466
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one
SMILESCC(C)NCc1ccc2c(c1)OC(=O)C(c1nc3ccccc3s1)C2
InChIInChI=1S/C20H20N2O2S/c1-12(2)21-11-13-7-8-14-10-15(20(23)24-17(14)9-13)19-22-16-5-3-4-6-18(16)25-19/h3-9,12,15,21H,10-11H2,1-2H3
InChIKeyZUOCJIYNYUKYKB-UHFFFAOYSA-N
XLogP4.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one (CID 141376466) is 3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one is CC(C)NCc1ccc2c(c1)OC(=O)C(c1nc3ccccc3s1)C2.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one?
The InChIKey is ZUOCJIYNYUKYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-12(2)21-11-13-7-8-14-10-15(20(23)24-17(14)9-13)19-22-16-5-3-4-6-18(16)25-19/h3-9,12,15,21H,10-11H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one has a molecular weight of 352.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[(propan-2-ylamino)methyl]-3,4-dihydrochromen-2-one is sourced from PubChem (CID 141376466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).