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

C18H12Cl2N4O2S — CID 56687847

IUPACN'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNc1nc2ccccc2s1
InChIInChI=1S/C18H12Cl2N4O2S/c1-9-14(16(24-26-9)15-10(19)5-4-6-11(15)20)17(25)22-23-18-21-12-7-2-3-8-13(12)27-18/h2-8H,1H3,(H,21,23)(H,22,25)
InChIKeyBBKKWKDGVMEQHV-UHFFFAOYSA-N
MW419.29 g/mol
LogP5.32
Rot. Bonds4

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

N'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide (PubChem CID 56687847) has the molecular formula C18H12Cl2N4O2S and a molecular weight of 419.29 g/mol. Its IUPAC name is N'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
PubChem CID56687847
Molecular FormulaC18H12Cl2N4O2S
Molecular Weight419.29 g/mol
Exact Mass418.01
IUPAC NameN'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNc1nc2ccccc2s1
InChIInChI=1S/C18H12Cl2N4O2S/c1-9-14(16(24-26-9)15-10(19)5-4-6-11(15)20)17(25)22-23-18-21-12-7-2-3-8-13(12)27-18/h2-8H,1H3,(H,21,23)(H,22,25)
InChIKeyBBKKWKDGVMEQHV-UHFFFAOYSA-N
XLogP5.32
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.29
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-6-fluorophenyl)-N'-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide
CID 2812891
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-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-1,1-diphenylurea
CID 3695427
3-(2,6-dichlorophenyl)-5-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 55571661
1-tert-butyl-3-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]urea
CID 2798113
3-(2,6-dichlorophenyl)-N'-[2-(2-ethoxyphenoxy)acetyl]-5-methyl-1,2-oxazole-4-carbohydrazide
CID 55572324
3-(2-chlorophenyl)-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 43989523
3-(2,6-dichlorophenyl)-5-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1,2-oxazole-4-carboxamide
CID 55572437
3-(2,6-dichlorophenyl)-5-methyl-N-[4-(phenylcarbamoylamino)phenyl]-1,2-oxazole-4-carboxamide
CID 31825313
3-(2,6-dichlorophenyl)-N-[(1R,4R)-2,5-dithia-7-azabicyclo[2.2.1]heptan-7-yl]-5-methyl-1,2-oxazole-4-carboxamide
CID 11861264
3-(2,6-dichlorophenyl)-5-methyl-N'-(2-nitrobenzenecarbothioyl)-1,2-oxazole-4-carbohydrazide
CID 10138847

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The IUPAC name of N'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide (CID 56687847) is N'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide.
What is the SMILES notation for N'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The canonical SMILES for N'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNc1nc2ccccc2s1.
What is the InChIKey of N'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
The InChIKey is BBKKWKDGVMEQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4O2S/c1-9-14(16(24-26-9)15-10(19)5-4-6-11(15)20)17(25)22-23-18-21-12-7-2-3-8-13(12)27-18/h2-8H,1H3,(H,21,23)(H,22,25).
What are the key properties of N'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide?
N'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide has a molecular weight of 419.29 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzothiazol-2-yl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 56687847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).