3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide

C23H25ClN4O3S — CID 3291418

IUPAC3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
SMILESO=C(CCN(N=Cc1ccccc1Cl)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1
InChIInChI=1S/C23H25ClN4O3S/c24-20-12-6-4-8-17(20)16-25-28(15-14-22(29)26-18-9-2-1-3-10-18)23-19-11-5-7-13-21(19)32(30,31)27-23/h4-8,11-13,16,18H,1-3,9-10,14-15H2,(H,26,29)
InChIKeyWDIWLCVKDDOCRR-UHFFFAOYSA-N
MW473.00 g/mol
LogP3.96
Rot. Bonds6

About 3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide

3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide (PubChem CID 3291418) has the molecular formula C23H25ClN4O3S and a molecular weight of 473.00 g/mol. Its IUPAC name is 3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
PubChem CID3291418
Molecular FormulaC23H25ClN4O3S
Molecular Weight473.00 g/mol
Exact Mass472.13
IUPAC Name3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide
SMILESO=C(CCN(N=Cc1ccccc1Cl)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1
InChIInChI=1S/C23H25ClN4O3S/c24-20-12-6-4-8-17(20)16-25-28(15-14-22(29)26-18-9-2-1-3-10-18)23-19-11-5-7-13-21(19)32(30,31)27-23/h4-8,11-13,16,18H,1-3,9-10,14-15H2,(H,26,29)
InChIKeyWDIWLCVKDDOCRR-UHFFFAOYSA-N
XLogP3.96
TPSA91.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.00
LogP ≤ 53.96
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 3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?
The IUPAC name of 3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide (CID 3291418) is 3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for 3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide is O=C(CCN(N=Cc1ccccc1Cl)C1=NS(=O)(=O)c2ccccc21)NC1CCCCC1.
What is the InChIKey of 3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?
The InChIKey is WDIWLCVKDDOCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3S/c24-20-12-6-4-8-17(20)16-25-28(15-14-22(29)26-18-9-2-1-3-10-18)23-19-11-5-7-13-21(19)32(30,31)27-23/h4-8,11-13,16,18H,1-3,9-10,14-15H2,(H,26,29).
What are the key properties of 3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide?
3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide has a molecular weight of 473.00 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 3291418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).