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'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-7-[1-(dimethylamino)ethyl]-3,4-dihydrochromen-2-one
CID 141376335
3-(1,3-benzothiazol-2-yl)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376638
3-(4-chloro-1,3-benzothiazol-2-yl)-7-[(3-hydroxypyrrolidin-1-yl)methyl]-3,4-dihydrochromen-2-one
CID 141376598
4-(1,3-benzothiazol-2-yl)-5-sulfanylideneoxolan-2-one
CID 86741818
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133893
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133892
3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376612
N-(1,3-benzothiazol-2-ylmethyl)-1-cyclopentylethanamine
CID 62632788
4-(1,3-benzothiazol-2-yl)-1-methyl-5-sulfanylidenepyrrolidin-2-one
CID 88599524
1-[[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9244285
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidine-1-carboxamide
CID 97196866
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9241597

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).