12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one

C26H22ClN3O2S — CID 46242376

IUPAC12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
SMILESCOc1ccc2c(c1)SC1=NC3=C(C(=O)CC(C)(C)C3)C(c3cc4ccccc4nc3Cl)N12
InChIInChI=1S/C26H22ClN3O2S/c1-26(2)12-18-22(20(31)13-26)23(16-10-14-6-4-5-7-17(14)28-24(16)27)30-19-9-8-15(32-3)11-21(19)33-25(30)29-18/h4-11,23H,12-13H2,1-3H3
InChIKeyYNFWAUICHUJTGT-UHFFFAOYSA-N
MW476.00 g/mol
LogP6.56
Rot. Bonds2

About 12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one

12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one (PubChem CID 46242376) has the molecular formula C26H22ClN3O2S and a molecular weight of 476.00 g/mol. Its IUPAC name is 12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one.

Molecular Properties

Compound Name12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
PubChem CID46242376
Molecular FormulaC26H22ClN3O2S
Molecular Weight476.00 g/mol
Exact Mass475.11
IUPAC Name12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
SMILESCOc1ccc2c(c1)SC1=NC3=C(C(=O)CC(C)(C)C3)C(c3cc4ccccc4nc3Cl)N12
InChIInChI=1S/C26H22ClN3O2S/c1-26(2)12-18-22(20(31)13-26)23(16-10-14-6-4-5-7-17(14)28-24(16)27)30-19-9-8-15(32-3)11-21(19)33-25(30)29-18/h4-11,23H,12-13H2,1-3H3
InChIKeyYNFWAUICHUJTGT-UHFFFAOYSA-N
XLogP6.56
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.00
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
The IUPAC name of 12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one (CID 46242376) is 12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one.
What is the SMILES notation for 12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
The canonical SMILES for 12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one is COc1ccc2c(c1)SC1=NC3=C(C(=O)CC(C)(C)C3)C(c3cc4ccccc4nc3Cl)N12.
What is the InChIKey of 12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
The InChIKey is YNFWAUICHUJTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O2S/c1-26(2)12-18-22(20(31)13-26)23(16-10-14-6-4-5-7-17(14)28-24(16)27)30-19-9-8-15(32-3)11-21(19)33-25(30)29-18/h4-11,23H,12-13H2,1-3H3.
What are the key properties of 12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one has a molecular weight of 476.00 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-chloroquinolin-3-yl)-8-methoxy-3,3-dimethyl-4,12-dihydro-2H-[1,3]benzothiazolo[2,3-b]quinazolin-1-one is sourced from PubChem (CID 46242376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).