4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide

C17H18ClN3O2S — CID 135679688

IUPAC4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide
SMILESCO/N=C1\CC(C)(C)Cc2nc(NC(=O)c3ccc(Cl)cc3)sc21
InChIInChI=1S/C17H18ClN3O2S/c1-17(2)8-12-14(13(9-17)21-23-3)24-16(19-12)20-15(22)10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,20,22)/b21-13+
InChIKeyVUSHHWLXJQKWNC-FYJGNVAPSA-N
MW363.87 g/mol
LogP4.37
Rot. Bonds3

About 4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide

4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide (PubChem CID 135679688) has the molecular formula C17H18ClN3O2S and a molecular weight of 363.87 g/mol. Its IUPAC name is 4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide
PubChem CID135679688
Molecular FormulaC17H18ClN3O2S
Molecular Weight363.87 g/mol
Exact Mass363.08
IUPAC Name4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide
SMILESCO/N=C1\CC(C)(C)Cc2nc(NC(=O)c3ccc(Cl)cc3)sc21
InChIInChI=1S/C17H18ClN3O2S/c1-17(2)8-12-14(13(9-17)21-23-3)24-16(19-12)20-15(22)10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,20,22)/b21-13+
InChIKeyVUSHHWLXJQKWNC-FYJGNVAPSA-N
XLogP4.37
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.37
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide (CID 135679688) is 4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide is CO/N=C1\CC(C)(C)Cc2nc(NC(=O)c3ccc(Cl)cc3)sc21.
What is the InChIKey of 4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide?
The InChIKey is VUSHHWLXJQKWNC-FYJGNVAPSA-N. The full InChI is InChI=1S/C17H18ClN3O2S/c1-17(2)8-12-14(13(9-17)21-23-3)24-16(19-12)20-15(22)10-4-6-11(18)7-5-10/h4-7H,8-9H2,1-3H3,(H,19,20,22)/b21-13+.
What are the key properties of 4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide?
4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide has a molecular weight of 363.87 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(7E)-7-methoxyimino-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-2-yl]benzamide is sourced from PubChem (CID 135679688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).