2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole

C21H13N3S2 — CID 7454001

IUPAC2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole
SMILESc1ccc(-c2nc(Sc3nc4ccccc4s3)c3ccccc3n2)cc1
InChIInChI=1S/C21H13N3S2/c1-2-8-14(9-3-1)19-22-16-11-5-4-10-15(16)20(24-19)26-21-23-17-12-6-7-13-18(17)25-21/h1-13H
InChIKeyPHJQTGWNKWCITI-UHFFFAOYSA-N
MW371.49 g/mol
LogP6.06
Rot. Bonds3

About 2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole

2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole (PubChem CID 7454001) has the molecular formula C21H13N3S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole
PubChem CID7454001
Molecular FormulaC21H13N3S2
Molecular Weight371.49 g/mol
Exact Mass371.06
IUPAC Name2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole
SMILESc1ccc(-c2nc(Sc3nc4ccccc4s3)c3ccccc3n2)cc1
InChIInChI=1S/C21H13N3S2/c1-2-8-14(9-3-1)19-22-16-11-5-4-10-15(16)20(24-19)26-21-23-17-12-6-7-13-18(17)25-21/h1-13H
InChIKeyPHJQTGWNKWCITI-UHFFFAOYSA-N
XLogP6.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.49
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-chloroquinazolin-4-yl)sulfanyl-1,3-benzothiazole
CID 22693192
2-[4-(2-phenylquinazolin-4-yl)phenyl]-1,3-benzothiazole
CID 163686258
2-(1,3-benzothiazol-2-ylsulfanyl)naphthalene-1,4-diol
CID 15141994
2-phenyl-4-[3-(trifluoromethyl)phenyl]sulfanylquinazoline
CID 155568122
2-(2-phenylquinazolin-4-yl)sulfanyl-3H-quinazolin-4-one
CID 135696924
2-[(3,5,6-trifluoro-2-pyridinyl)sulfanyl]-1,3-benzothiazole
CID 114072770
1-(2-phenylquinazolin-4-yl)sulfanyl-3H-[1,2,4]triazolo[4,3-a]benzimidazole
CID 24649798
2-[[4-(1,3-benzothiazol-2-yldisulfanyl)naphthalen-1-yl]disulfanyl]-1,3-benzothiazole
CID 18349403
4-(1-methylimidazol-2-yl)sulfanyl-2-phenylquinazoline
CID 4785528
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-(7-methoxyquinazolin-4-yl)sulfanyl-1,3-benzothiazole
CID 110435768
ethane;2-methylsulfanyl-1,3-benzothiazole
CID 143023766

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole (CID 7454001) is 2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole is c1ccc(-c2nc(Sc3nc4ccccc4s3)c3ccccc3n2)cc1.
What is the InChIKey of 2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole?
The InChIKey is PHJQTGWNKWCITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3S2/c1-2-8-14(9-3-1)19-22-16-11-5-4-10-15(16)20(24-19)26-21-23-17-12-6-7-13-18(17)25-21/h1-13H.
What are the key properties of 2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole?
2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole has a molecular weight of 371.49 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylquinazolin-4-yl)sulfanyl-1,3-benzothiazole is sourced from PubChem (CID 7454001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).