1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

C20H17N3O2S — CID 166784587

IUPAC1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C)C(=O)C1(O)CCN(c3ccc4ncsc4c3)C1=N2
InChIInChI=1S/C20H17N3O2S/c1-11-7-14-16(8-12(11)2)22-19-20(25,18(14)24)5-6-23(19)13-3-4-15-17(9-13)26-10-21-15/h3-4,7-10,25H,5-6H2,1-2H3
InChIKeyZPNUEPPFULCJOW-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.78
Rot. Bonds1

About 1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one

1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (PubChem CID 166784587) has the molecular formula C20H17N3O2S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
PubChem CID166784587
Molecular FormulaC20H17N3O2S
Molecular Weight363.44 g/mol
Exact Mass363.10
IUPAC Name1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
SMILESCc1cc2c(cc1C)C(=O)C1(O)CCN(c3ccc4ncsc4c3)C1=N2
InChIInChI=1S/C20H17N3O2S/c1-11-7-14-16(8-12(11)2)22-19-20(25,18(14)24)5-6-23(19)13-3-4-15-17(9-13)26-10-21-15/h3-4,7-10,25H,5-6H2,1-2H3
InChIKeyZPNUEPPFULCJOW-UHFFFAOYSA-N
XLogP3.78
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The IUPAC name of 1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one (CID 166784587) is 1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one.
What is the SMILES notation for 1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The canonical SMILES for 1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is Cc1cc2c(cc1C)C(=O)C1(O)CCN(c3ccc4ncsc4c3)C1=N2.
What is the InChIKey of 1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
The InChIKey is ZPNUEPPFULCJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S/c1-11-7-14-16(8-12(11)2)22-19-20(25,18(14)24)5-6-23(19)13-3-4-15-17(9-13)26-10-21-15/h3-4,7-10,25H,5-6H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one?
1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one has a molecular weight of 363.44 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-6-yl)-3a-hydroxy-6,7-dimethyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one is sourced from PubChem (CID 166784587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).