12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile

C16H6N4OS — CID 5303894

IUPAC12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile
SMILESN#Cc1cc2sc3nc4ccccc4c(=O)n3c2cc1C#N
InChIInChI=1S/C16H6N4OS/c17-7-9-5-13-14(6-10(9)8-18)22-16-19-12-4-2-1-3-11(12)15(21)20(13)16/h1-6H
InChIKeyCRLZLTNAHUHKSY-UHFFFAOYSA-N
MW302.32 g/mol
LogP2.81
Rot. Bonds

About 12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile

12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile (PubChem CID 5303894) has the molecular formula C16H6N4OS and a molecular weight of 302.32 g/mol. Its IUPAC name is 12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile.

Molecular Properties

Compound Name12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile
PubChem CID5303894
Molecular FormulaC16H6N4OS
Molecular Weight302.32 g/mol
Exact Mass302.03
IUPAC Name12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile
SMILESN#Cc1cc2sc3nc4ccccc4c(=O)n3c2cc1C#N
InChIInChI=1S/C16H6N4OS/c17-7-9-5-13-14(6-10(9)8-18)22-16-19-12-4-2-1-3-11(12)15(21)20(13)16/h1-6H
InChIKeyCRLZLTNAHUHKSY-UHFFFAOYSA-N
XLogP2.81
TPSA81.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 163394931
10,16-dithia-2,12-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,11,14,17,19,21,23-decaen-3-one
CID 156870697
3-chlorobenzimidazolo[2,1-b][1,3]benzothiazin-12-one
CID 162723176
2-chloro-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 15134484
4-oxopyrimido[2,1-b][1,3]benzothiazole-3-carbonitrile
CID 12857966
13,26-dioxo-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-8,9,21,22-tetracarbonitrile
CID 70876942
16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-12-thia-3,10,16-triazahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(13),4,6,8,10,14,17,19,21,23-decaen-2-one
CID 156870580
3-dibenzofuran-2-ylbenzimidazolo[2,1-b][1,3]benzothiazin-12-one
CID 162723051
3-phenyl-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 3569212
3-phenyl-16-thia-3,14,24-triazahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,17,19,21-decaen-23-one
CID 156870576
2-(2-methylphenyl)-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 163394893
1-carbazol-9-yl-[1,3]benzothiazolo[2,3-b]quinazolin-12-one
CID 170777378

Frequently Asked Questions

What is the IUPAC name of 12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile?
The IUPAC name of 12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile (CID 5303894) is 12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile.
What is the SMILES notation for 12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile?
The canonical SMILES for 12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile is N#Cc1cc2sc3nc4ccccc4c(=O)n3c2cc1C#N.
What is the InChIKey of 12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile?
The InChIKey is CRLZLTNAHUHKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H6N4OS/c17-7-9-5-13-14(6-10(9)8-18)22-16-19-12-4-2-1-3-11(12)15(21)20(13)16/h1-6H.
What are the key properties of 12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile?
12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile has a molecular weight of 302.32 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-oxo-[1,3]benzothiazolo[2,3-b]quinazoline-8,9-dicarbonitrile is sourced from PubChem (CID 5303894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).