N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

C28H27N5O5S2 — CID 44944587

IUPACN-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1
InChIInChI=1S/C28H27N5O5S2/c1-19-13-15-31(16-14-19)40(37,38)24-10-6-22(7-11-24)27(34)32(28-30-25-12-3-20(2)17-26(25)39-28)29-18-21-4-8-23(9-5-21)33(35)36/h3-12,17-19H,13-16H2,1-2H3/b29-18+
InChIKeyHYSSQCRLXNIUMP-RDRPBHBLSA-N
MW577.69 g/mol
LogP5.61
Rot. Bonds7

About N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44944587) has the molecular formula C28H27N5O5S2 and a molecular weight of 577.69 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
PubChem CID44944587
Molecular FormulaC28H27N5O5S2
Molecular Weight577.69 g/mol
Exact Mass577.15
IUPAC NameN-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1
InChIInChI=1S/C28H27N5O5S2/c1-19-13-15-31(16-14-19)40(37,38)24-10-6-22(7-11-24)27(34)32(28-30-25-12-3-20(2)17-26(25)39-28)29-18-21-4-8-23(9-5-21)33(35)36/h3-12,17-19H,13-16H2,1-2H3/b29-18+
InChIKeyHYSSQCRLXNIUMP-RDRPBHBLSA-N
XLogP5.61
TPSA126.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide
CID 44944547
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945807
N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944532
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-bromophenyl)methylideneamino]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 44941567
N-[(E)-benzylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 16829540
3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944566
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44944944
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 44943288
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944614
3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944539
N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 16829547
4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943343

Frequently Asked Questions

What is the IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44944587) is N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is Cc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)sc2c1.
What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The InChIKey is HYSSQCRLXNIUMP-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H27N5O5S2/c1-19-13-15-31(16-14-19)40(37,38)24-10-6-22(7-11-24)27(34)32(28-30-25-12-3-20(2)17-26(25)39-28)29-18-21-4-8-23(9-5-21)33(35)36/h3-12,17-19H,13-16H2,1-2H3/b29-18+.
What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 577.69 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44944587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).