4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

C28H29N5O7S2 — CID 44944614

IUPAC4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C28H29N5O7S2/c1-20-4-13-25-26(18-20)41-28(30-25)32(29-19-21-5-9-23(10-6-21)33(35)36)27(34)22-7-11-24(12-8-22)42(37,38)31(14-16-39-2)15-17-40-3/h4-13,18-19H,14-17H2,1-3H3/b29-19+
InChIKeyQESAFBHGEIYSDX-VUTHCHCSSA-N
MW611.70 g/mol
LogP4.48
Rot. Bonds13

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

4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44944614) has the molecular formula C28H29N5O7S2 and a molecular weight of 611.70 g/mol. Its IUPAC name is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
PubChem CID44944614
Molecular FormulaC28H29N5O7S2
Molecular Weight611.70 g/mol
Exact Mass611.15
IUPAC Name4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
SMILESCOCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C28H29N5O7S2/c1-20-4-13-25-26(18-20)41-28(30-25)32(29-19-21-5-9-23(10-6-21)33(35)36)27(34)22-7-11-24(12-8-22)42(37,38)31(14-16-39-2)15-17-40-3/h4-13,18-19H,14-17H2,1-3H3/b29-19+
InChIKeyQESAFBHGEIYSDX-VUTHCHCSSA-N
XLogP4.48
TPSA144.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.70
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944532
4-(dipropylsulfamoyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945772
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]-4-piperidin-1-ylsulfonylbenzamide
CID 44944547
3,4-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944566
4-[bis(2-cyanoethyl)sulfamoyl]-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44944119
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44942476
4-[benzyl(ethyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44945827
4-(dimethylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943343
N-(6-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonyl-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944587
3-bromo-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44944539
N-[(E)-benzylideneamino]-4-(dimethylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943916
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-methoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
CID 44943335

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The IUPAC name of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44944614) is 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
The InChIKey is QESAFBHGEIYSDX-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H29N5O7S2/c1-20-4-13-25-26(18-20)41-28(30-25)32(29-19-21-5-9-23(10-6-21)33(35)36)27(34)22-7-11-24(12-8-22)42(37,38)31(14-16-39-2)15-17-40-3/h4-13,18-19H,14-17H2,1-3H3/b29-19+.
What are the key properties of 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 611.70 g/mol, XLogP of 4.48, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44944614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).