N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide

C29H30N4O5S2 — CID 44945746

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc(C)cc3)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2c1
InChIInChI=1S/C29H30N4O5S2/c1-20-6-8-21(9-7-20)18-30-33(29-31-26-15-12-23(37-3)17-27(26)39-29)28(34)22-10-13-25(14-11-22)40(35,36)32(2)19-24-5-4-16-38-24/h6-15,17-18,24H,4-5,16,19H2,1-3H3/b30-18+
InChIKeyGOBGIAIJHVPTQV-UXHLAJHPSA-N
MW578.72 g/mol
LogP5.09
Rot. Bonds9

About N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide (PubChem CID 44945746) has the molecular formula C29H30N4O5S2 and a molecular weight of 578.72 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
PubChem CID44945746
Molecular FormulaC29H30N4O5S2
Molecular Weight578.72 g/mol
Exact Mass578.17
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
SMILESCOc1ccc2nc(N(/N=C/c3ccc(C)cc3)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2c1
InChIInChI=1S/C29H30N4O5S2/c1-20-6-8-21(9-7-20)18-30-33(29-31-26-15-12-23(37-3)17-27(26)39-29)28(34)22-10-13-25(14-11-22)40(35,36)32(2)19-24-5-4-16-38-24/h6-15,17-18,24H,4-5,16,19H2,1-3H3/b30-18+
InChIKeyGOBGIAIJHVPTQV-UXHLAJHPSA-N
XLogP5.09
TPSA101.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44945651
N-(6-methyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44944430
4-[cyclohexyl(methyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44946014
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 44945294
N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44941988
N-(6-bromo-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
CID 44942581
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-morpholin-4-ylsulfonylbenzamide
CID 44945956
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 44945998
4-[benzyl(methyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]benzamide
CID 44943592
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
4-[bis(prop-2-enyl)sulfamoyl]-N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 44945253

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide (CID 44945746) is N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3ccc(C)cc3)C(=O)c3ccc(S(=O)(=O)N(C)CC4CCCO4)cc3)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
The InChIKey is GOBGIAIJHVPTQV-UXHLAJHPSA-N. The full InChI is InChI=1S/C29H30N4O5S2/c1-20-6-8-21(9-7-20)18-30-33(29-31-26-15-12-23(37-3)17-27(26)39-29)28(34)22-10-13-25(14-11-22)40(35,36)32(2)19-24-5-4-16-38-24/h6-15,17-18,24H,4-5,16,19H2,1-3H3/b30-18+.
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide?
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide has a molecular weight of 578.72 g/mol, XLogP of 5.09, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 44945746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).