N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide

C18H17ClN4OS — CID 95733411

IUPACN-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide
SMILESCC/C(C)=N/Nc1nc2cc(NC(=O)c3ccccc3Cl)ccc2s1
InChIInChI=1S/C18H17ClN4OS/c1-3-11(2)22-23-18-21-15-10-12(8-9-16(15)25-18)20-17(24)13-6-4-5-7-14(13)19/h4-10H,3H2,1-2H3,(H,20,24)(H,21,23)/b22-11+
InChIKeyKRGZZUQUNJTAKY-SSDVNMTOSA-N
MW372.88 g/mol
LogP5.40
Rot. Bonds5

About N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide

N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide (PubChem CID 95733411) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide
PubChem CID95733411
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC NameN-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide
SMILESCC/C(C)=N/Nc1nc2cc(NC(=O)c3ccccc3Cl)ccc2s1
InChIInChI=1S/C18H17ClN4OS/c1-3-11(2)22-23-18-21-15-10-12(8-9-16(15)25-18)20-17(24)13-6-4-5-7-14(13)19/h4-10H,3H2,1-2H3,(H,20,24)(H,21,23)/b22-11+
InChIKeyKRGZZUQUNJTAKY-SSDVNMTOSA-N
XLogP5.40
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.88
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]benzamide
CID 95733400
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-3-chlorobenzamide
CID 50881984
N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]furan-2-carboxamide
CID 95733393
N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-methylpropanamide
CID 95733392
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-4-tert-butylbenzamide
CID 50882033
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]benzamide
CID 50882100
N-[2-(2-propan-2-ylidenehydrazinyl)-1,3-benzothiazol-5-yl]propanamide
CID 50882223
3-bromo-N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]benzamide
CID 50882010
N-(2-acetamido-1,3-benzothiazol-5-yl)-2-methylbenzamide
CID 46328641
N-[2-[(2Z)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-6-yl]butanamide
CID 50882149
2-chloro-N-(2-hydrazinyl-1,3-benzothiazol-6-yl)benzamide
CID 50882049
N-[2-(butanoylamino)-1,3-benzothiazol-5-yl]-2-fluorobenzamide
CID 46328841

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide?
The IUPAC name of N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide (CID 95733411) is N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide.
What is the SMILES notation for N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide?
The canonical SMILES for N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide is CC/C(C)=N/Nc1nc2cc(NC(=O)c3ccccc3Cl)ccc2s1.
What is the InChIKey of N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide?
The InChIKey is KRGZZUQUNJTAKY-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-3-11(2)22-23-18-21-15-10-12(8-9-16(15)25-18)20-17(24)13-6-4-5-7-14(13)19/h4-10H,3H2,1-2H3,(H,20,24)(H,21,23)/b22-11+.
What are the key properties of N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide?
N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide has a molecular weight of 372.88 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2E)-2-butan-2-ylidenehydrazinyl]-1,3-benzothiazol-5-yl]-2-chlorobenzamide is sourced from PubChem (CID 95733411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).