3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide

C18H12Cl2N4O4S — CID 10138847

IUPAC3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNC(=S)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H12Cl2N4O4S/c1-9-14(16(23-28-9)15-11(19)6-4-7-12(15)20)17(25)21-22-18(29)10-5-2-3-8-13(10)24(26)27/h2-8H,1H3,(H,21,25)(H,22,29)
InChIKeyWYVVZXKBFZLBNF-UHFFFAOYSA-N
MW451.29 g/mol
LogP4.48
Rot. Bonds4

About 3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide

3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide (PubChem CID 10138847) has the molecular formula C18H12Cl2N4O4S and a molecular weight of 451.29 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide
PubChem CID10138847
Molecular FormulaC18H12Cl2N4O4S
Molecular Weight451.29 g/mol
Exact Mass450.00
IUPAC Name3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNC(=S)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H12Cl2N4O4S/c1-9-14(16(23-28-9)15-11(19)6-4-7-12(15)20)17(25)21-22-18(29)10-5-2-3-8-13(10)24(26)27/h2-8H,1H3,(H,21,25)(H,22,29)
InChIKeyWYVVZXKBFZLBNF-UHFFFAOYSA-N
XLogP4.48
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.29
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]carbamoyl]-4-nitrobenzamide
CID 4617530
1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea
CID 2798113
3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-1,1-diphenylurea
CID 3695427
1-tert-butyl-3-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]thiourea
CID 9425522
5-methyl-N'-(3-nitrobenzoyl)-3-phenyl-1,2-oxazole-4-carbohydrazide
CID 9033711
N'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 56687847
3-(2,6-dichlorophenyl)-N-(4-hydroxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 1008270
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
3-(2,6-dichlorophenyl)-N'-[2-(2-ethoxyphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 55572324
3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891
1-[[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-3-cyclopentylthiourea
CID 9146997
3-(2,6-dichlorophenyl)-N',5-dimethyl-N'-(5-nitro-2-pyridinyl)-1,2-oxazole-4-carbohydrazide
CID 2804694

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide?
The IUPAC name of 3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide (CID 10138847) is 3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide?
The canonical SMILES for 3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNC(=S)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide?
The InChIKey is WYVVZXKBFZLBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O4S/c1-9-14(16(23-28-9)15-11(19)6-4-7-12(15)20)17(25)21-22-18(29)10-5-2-3-8-13(10)24(26)27/h2-8H,1H3,(H,21,25)(H,22,29).
What are the key properties of 3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide?
3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide has a molecular weight of 451.29 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 10138847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).