12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one

C20H15ClN2OS — CID 71489690

IUPAC12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=N2)Sc2ccccc21
InChIInChI=1S/C20H15ClN2OS/c21-13-10-8-12(9-11-13)19-18-14(4-3-6-16(18)24)22-20-23(19)15-5-1-2-7-17(15)25-20/h1-2,5,7-11,19H,3-4,6H2
InChIKeyOVWWFLQSPOSSFD-UHFFFAOYSA-N
MW366.87 g/mol
LogP5.37
Rot. Bonds1

About 12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one

12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one (PubChem CID 71489690) has the molecular formula C20H15ClN2OS and a molecular weight of 366.87 g/mol. Its IUPAC name is 12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one.

Molecular Properties

Compound Name12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
PubChem CID71489690
Molecular FormulaC20H15ClN2OS
Molecular Weight366.87 g/mol
Exact Mass366.06
IUPAC Name12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one
SMILESO=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=N2)Sc2ccccc21
InChIInChI=1S/C20H15ClN2OS/c21-13-10-8-12(9-11-13)19-18-14(4-3-6-16(18)24)22-20-23(19)15-5-1-2-7-17(15)25-20/h1-2,5,7-11,19H,3-4,6H2
InChIKeyOVWWFLQSPOSSFD-UHFFFAOYSA-N
XLogP5.37
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.87
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
The IUPAC name of 12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one (CID 71489690) is 12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one.
What is the SMILES notation for 12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
The canonical SMILES for 12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one is O=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=N2)Sc2ccccc21.
What is the InChIKey of 12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
The InChIKey is OVWWFLQSPOSSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2OS/c21-13-10-8-12(9-11-13)19-18-14(4-3-6-16(18)24)22-20-23(19)15-5-1-2-7-17(15)25-20/h1-2,5,7-11,19H,3-4,6H2.
What are the key properties of 12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one?
12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one has a molecular weight of 366.87 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chlorophenyl)-2,3,4,12-tetrahydro-[1,3]benzothiazolo[2,3-b]quinazolin-1-one is sourced from PubChem (CID 71489690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).