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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Related Compounds

2-(3-nitro-4-quinolin-8-ylsulfanylphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 23793685
5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
CID 13458466
[2-(4-fluorophenyl)-2-oxoethyl] 4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrobenzoate
CID 2372454
4-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]sulfonylmorpholine
CID 5136024
2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole
CID 3314152
(2S,4aR,8aR)-2-[4-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-3-nitrophenyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 124908068
2-[2-nitro-4-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]sulfanyl-1,3-benzothiazole
CID 3299493
5-[[4-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124531327
2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole
CID 3391492
N-[(Z)-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-nitrophenyl]methylideneamino]-6-nitro-1,3-benzothiazol-2-amine
CID 6034265
6-(1,3-benzothiazol-2-ylsulfanyl)-1H-indole-2,3-dione
CID 43586478
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
CID 104839200

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).