3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide

C19H15ClN4O5S — CID 2807218

IUPAC3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15ClN4O5S/c1-11-17(18(23-29-11)12-6-2-3-7-13(12)20)19(26)22-21-16(25)10-30-15-9-5-4-8-14(15)24(27)28/h2-9H,10H2,1H3,(H,21,25)(H,22,26)
InChIKeyDCOXIEYBVFIPNG-UHFFFAOYSA-N
MW446.87 g/mol
LogP3.76
Rot. Bonds6

About 3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide

3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide (PubChem CID 2807218) has the molecular formula C19H15ClN4O5S and a molecular weight of 446.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide
PubChem CID2807218
Molecular FormulaC19H15ClN4O5S
Molecular Weight446.87 g/mol
Exact Mass446.05
IUPAC Name3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)CSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H15ClN4O5S/c1-11-17(18(23-29-11)12-6-2-3-7-13(12)20)19(26)22-21-16(25)10-30-15-9-5-4-8-14(15)24(27)28/h2-9H,10H2,1H3,(H,21,25)(H,22,26)
InChIKeyDCOXIEYBVFIPNG-UHFFFAOYSA-N
XLogP3.76
TPSA127.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 53.76
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 3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide?
The IUPAC name of 3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide (CID 2807218) is 3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide.
What is the SMILES notation for 3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide?
The canonical SMILES for 3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide is Cc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)CSc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide?
The InChIKey is DCOXIEYBVFIPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O5S/c1-11-17(18(23-29-11)12-6-2-3-7-13(12)20)19(26)22-21-16(25)10-30-15-9-5-4-8-14(15)24(27)28/h2-9H,10H2,1H3,(H,21,25)(H,22,26).
What are the key properties of 3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide?
3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide has a molecular weight of 446.87 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-5-methyl-N'-[2-(2-nitrophenyl)sulfanylacetyl]-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 2807218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).