N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide

C26H24N4O3S2 — CID 16829540

IUPACN-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1
InChIInChI=1S/C26H24N4O3S2/c1-19-9-14-23-24(17-19)34-26(28-23)30(27-18-20-7-3-2-4-8-20)25(31)21-10-12-22(13-11-21)35(32,33)29-15-5-6-16-29/h2-4,7-14,17-18H,5-6,15-16H2,1H3/b27-18+
InChIKeyQOCTZWZTYFBSCP-OVVQPSECSA-N
MW504.64 g/mol
LogP5.07
Rot. Bonds6

About N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 16829540) has the molecular formula C26H24N4O3S2 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID16829540
Molecular FormulaC26H24N4O3S2
Molecular Weight504.64 g/mol
Exact Mass504.13
IUPAC NameN-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1
InChIInChI=1S/C26H24N4O3S2/c1-19-9-14-23-24(17-19)34-26(28-23)30(27-18-20-7-3-2-4-8-20)25(31)21-10-12-22(13-11-21)35(32,33)29-15-5-6-16-29/h2-4,7-14,17-18H,5-6,15-16H2,1H3/b27-18+
InChIKeyQOCTZWZTYFBSCP-OVVQPSECSA-N
XLogP5.07
TPSA82.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(E)-benzylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 44945122
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide
CID 44944547
N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 16829547
N-[(E)-benzylideneamino]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943973
N-[(E)-benzylideneamino]-4-(dimethylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943916
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44944944
N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944587
4-(azepan-1-ylsulfonyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44943547
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 44945217
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 44943288
N-[(E)-benzylideneamino]-N-(6-bromo-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 44941471
4-(azepan-1-ylsulfonyl)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 44941739

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 16829540) is N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccc2nc(N(/N=C/c3ccccc3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2c1.
What is the InChIKey of N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is QOCTZWZTYFBSCP-OVVQPSECSA-N. The full InChI is InChI=1S/C26H24N4O3S2/c1-19-9-14-23-24(17-19)34-26(28-23)30(27-18-20-7-3-2-4-8-20)25(31)21-10-12-22(13-11-21)35(32,33)29-15-5-6-16-29/h2-4,7-14,17-18H,5-6,15-16H2,1H3/b27-18+.
What are the key properties of N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 504.64 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 16829540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).