N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide

C19H16Cl3N3O2S — CID 24728645

IUPACN'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide
SMILESCC(C)(C)N(NC(=O)c1ccc2nc(Cl)sc2c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H16Cl3N3O2S/c1-19(2,3)25(17(27)11-6-12(20)9-13(21)7-11)24-16(26)10-4-5-14-15(8-10)28-18(22)23-14/h4-9H,1-3H3,(H,24,26)
InChIKeyCPVYEPYCNVJEPP-UHFFFAOYSA-N
MW456.78 g/mol
LogP5.84
Rot. Bonds2

About N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide

N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide (PubChem CID 24728645) has the molecular formula C19H16Cl3N3O2S and a molecular weight of 456.78 g/mol. Its IUPAC name is N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide
PubChem CID24728645
Molecular FormulaC19H16Cl3N3O2S
Molecular Weight456.78 g/mol
Exact Mass455.00
IUPAC NameN'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide
SMILESCC(C)(C)N(NC(=O)c1ccc2nc(Cl)sc2c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H16Cl3N3O2S/c1-19(2,3)25(17(27)11-6-12(20)9-13(21)7-11)24-16(26)10-4-5-14-15(8-10)28-18(22)23-14/h4-9H,1-3H3,(H,24,26)
InChIKeyCPVYEPYCNVJEPP-UHFFFAOYSA-N
XLogP5.84
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.78
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-tert-butyl-3,5-dichloro-N'-(4-chlorobenzoyl)benzohydrazide
CID 23164437
2-chloro-1,3-benzothiazole-6-carboxylic acid;hydrochloride
CID 70181795
N'-tert-butyl-N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 23164401
2-chloro-N-[(1R)-1-phenylethyl]-1,3-benzothiazole-6-carboxamide
CID 100787147
2-chloro-N-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-1,3-benzothiazole-6-carboxamide
CID 100787369
1-[tert-butyl-(3,5-dichlorobenzoyl)amino]-3-(2,5-dichlorophenyl)urea
CID 134100672
N-tert-butyl-N'-(3,4-dichlorobenzoyl)furan-3-carbohydrazide
CID 23200652
2-chloro-N-(1-methoxypropan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 133167344
N-tert-butyl-N'-(4-chlorobenzoyl)-3-methoxybenzohydrazide
CID 19368031
N-tert-butyl-2,5-dichloro-N'-(4-trimethylsilylbenzoyl)benzohydrazide
CID 67913113
tert-butyl 4-[2-[2-[(2-chloro-1,3-benzothiazole-6-carbonyl)amino]ethoxy]ethoxy]butanoate
CID 157247270
N'-tert-butyl-N'-(3,5-dichlorobenzoyl)-2,3-dihydro-1-benzofuran-4-carbohydrazide
CID 134102618

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide?
The IUPAC name of N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide (CID 24728645) is N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide?
The canonical SMILES for N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide is CC(C)(C)N(NC(=O)c1ccc2nc(Cl)sc2c1)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide?
The InChIKey is CPVYEPYCNVJEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N3O2S/c1-19(2,3)25(17(27)11-6-12(20)9-13(21)7-11)24-16(26)10-4-5-14-15(8-10)28-18(22)23-14/h4-9H,1-3H3,(H,24,26).
What are the key properties of N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide?
N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide has a molecular weight of 456.78 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-2-chloro-N'-(3,5-dichlorobenzoyl)-1,3-benzothiazole-6-carbohydrazide is sourced from PubChem (CID 24728645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).