2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one

C21H14N4O3S2 — CID 23882189

IUPAC2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1NC(c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)Nc2ccccc21
InChIInChI=1S/C21H14N4O3S2/c26-20-13-5-1-2-6-14(13)22-19(24-20)12-9-10-18(16(11-12)25(27)28)30-21-23-15-7-3-4-8-17(15)29-21/h1-11,19,22H,(H,24,26)
InChIKeyGDQQJSLWQHVUMR-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.21
Rot. Bonds4

About 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one

2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 23882189) has the molecular formula C21H14N4O3S2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID23882189
Molecular FormulaC21H14N4O3S2
Molecular Weight434.50 g/mol
Exact Mass434.05
IUPAC Name2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one
SMILESO=C1NC(c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)Nc2ccccc21
InChIInChI=1S/C21H14N4O3S2/c26-20-13-5-1-2-6-14(13)22-19(24-20)12-9-10-18(16(11-12)25(27)28)30-21-23-15-7-3-4-8-17(15)29-21/h1-11,19,22H,(H,24,26)
InChIKeyGDQQJSLWQHVUMR-UHFFFAOYSA-N
XLogP5.21
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one (CID 23882189) is 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one is O=C1NC(c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)Nc2ccccc21.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is GDQQJSLWQHVUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4O3S2/c26-20-13-5-1-2-6-14(13)22-19(24-20)12-9-10-18(16(11-12)25(27)28)30-21-23-15-7-3-4-8-17(15)29-21/h1-11,19,22H,(H,24,26).
What are the key properties of 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one?
2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 434.50 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 23882189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).