3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one

C20H20N2O2S — CID 141376335

IUPAC3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one
SMILESCC(c1ccc2c(c1)OC(=O)C(c1nc3ccccc3s1)C2)N(C)C
InChIInChI=1S/C20H20N2O2S/c1-12(22(2)3)13-8-9-14-10-15(20(23)24-17(14)11-13)19-21-16-6-4-5-7-18(16)25-19/h4-9,11-12,15H,10H2,1-3H3
InChIKeyZAOWIZAHVCNRIJ-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.16
Rot. Bonds3

About 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one

3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one (PubChem CID 141376335) 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-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one
PubChem CID141376335
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one
SMILESCC(c1ccc2c(c1)OC(=O)C(c1nc3ccccc3s1)C2)N(C)C
InChIInChI=1S/C20H20N2O2S/c1-12(22(2)3)13-8-9-14-10-15(20(23)24-17(14)11-13)19-21-16-6-4-5-7-18(16)25-19/h4-9,11-12,15H,10H2,1-3H3
InChIKeyZAOWIZAHVCNRIJ-UHFFFAOYSA-N
XLogP4.16
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one (CID 141376335) is 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one is CC(c1ccc2c(c1)OC(=O)C(c1nc3ccccc3s1)C2)N(C)C.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one?
The InChIKey is ZAOWIZAHVCNRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-12(22(2)3)13-8-9-14-10-15(20(23)24-17(14)11-13)19-21-16-6-4-5-7-18(16)25-19/h4-9,11-12,15H,10H2,1-3H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one has a molecular weight of 352.46 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one is sourced from PubChem (CID 141376335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).