4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide

C17H13N5O5S — CID 172877530

IUPAC4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N5O5S/c23-14(20-21-15(24)10-5-7-11(8-6-10)22(26)27)9-28-17-18-13-4-2-1-3-12(13)16(25)19-17/h1-8H,9H2,(H,20,23)(H,21,24)(H,18,19,25)
InChIKeyQKUJGVPOUIYLGV-UHFFFAOYSA-N
MW399.39 g/mol
LogP1.38
Rot. Bonds5

About 4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide

4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 172877530) has the molecular formula C17H13N5O5S and a molecular weight of 399.39 g/mol. Its IUPAC name is 4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID172877530
Molecular FormulaC17H13N5O5S
Molecular Weight399.39 g/mol
Exact Mass399.06
IUPAC Name4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide
SMILESO=C(CSc1nc2ccccc2c(=O)[nH]1)NNC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N5O5S/c23-14(20-21-15(24)10-5-7-11(8-6-10)22(26)27)9-28-17-18-13-4-2-1-3-12(13)16(25)19-17/h1-8H,9H2,(H,20,23)(H,21,24)(H,18,19,25)
InChIKeyQKUJGVPOUIYLGV-UHFFFAOYSA-N
XLogP1.38
TPSA147.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 51.38
H-Bond Donors ≤ 53
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-N',6-N'-bis[2-[(6-nitro-1H-benzimidazol-2-yl)sulfanyl]acetyl]naphthalene-2,6-dicarbohydrazide
CID 73382383
N'-[2-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]-4-nitrobenzohydrazide
CID 3588965
N-(4-hydroxyphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 176729757
4-nitro-N'-(2-pyridin-2-ylsulfanylacetyl)benzohydrazide
CID 4173331
N-(4-fluoro-3-nitrophenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 137085002
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-3H-quinazolin-4-one;2,4,6-trinitrophenol
CID 136632897
4-nitro-N-[2-(4-oxo-3H-quinazolin-2-yl)phenyl]benzamide
CID 136739934
N'-[2-(1H-benzimidazol-2-ylsulfanyl)acetyl]pyridine-4-carbohydrazide
CID 4690916
N-(4-methylphenyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135450400
N'-[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 17246584
N-(benzylideneamino)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135439186
2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 135410559

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide (CID 172877530) is 4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide is O=C(CSc1nc2ccccc2c(=O)[nH]1)NNC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is QKUJGVPOUIYLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5S/c23-14(20-21-15(24)10-5-7-11(8-6-10)22(26)27)9-28-17-18-13-4-2-1-3-12(13)16(25)19-17/h1-8H,9H2,(H,20,23)(H,21,24)(H,18,19,25).
What are the key properties of 4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide?
4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 399.39 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N'-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 172877530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).