4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

C28H32N4O3S3 — CID 44944417

IUPAC4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C28H32N4O3S3/c1-4-6-16-31(17-7-5-2)38(34,35)24-13-11-22(12-14-24)27(33)32(29-20-23-9-8-18-36-23)28-30-25-15-10-21(3)19-26(25)37-28/h8-15,18-20H,4-7,16-17H2,1-3H3/b29-20+
InChIKeyYPTYXHFRGIKEGM-ZTKZIYFRSA-N
MW568.79 g/mol
LogP6.94
Rot. Bonds12

About 4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide

4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (PubChem CID 44944417) has the molecular formula C28H32N4O3S3 and a molecular weight of 568.79 g/mol. Its IUPAC name is 4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.

Molecular Properties

Compound Name4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
PubChem CID44944417
Molecular FormulaC28H32N4O3S3
Molecular Weight568.79 g/mol
Exact Mass568.16
IUPAC Name4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C28H32N4O3S3/c1-4-6-16-31(17-7-5-2)38(34,35)24-13-11-22(12-14-24)27(33)32(29-20-23-9-8-18-36-23)28-30-25-15-10-21(3)19-26(25)37-28/h8-15,18-20H,4-7,16-17H2,1-3H3/b29-20+
InChIKeyYPTYXHFRGIKEGM-ZTKZIYFRSA-N
XLogP6.94
TPSA82.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.79
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44943210
N-(6-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonyl-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 16829547
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44943217
N-(6-methyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44944430
4-[benzyl(ethyl)sulfamoyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44943213
N-(6-methyl-1,3-benzothiazol-2-yl)-4-propan-2-yloxy-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44944413
4-(dibutylsulfamoyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
CID 44943686
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 44944399
N-(6-methyl-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 44944353
(E)-N-(6-methyl-1,3-benzothiazol-2-yl)-3-thiophen-2-yl-N-[(Z)-thiophen-2-ylmethylideneamino]prop-2-enamide
CID 8609233
N-[(E)-benzylideneamino]-4-(dimethylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 44943916
N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(Z)-thiophen-2-ylmethylideneamino]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 7543583

Frequently Asked Questions

What is the IUPAC name of 4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?
The IUPAC name of 4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide (CID 44944417) is 4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide.
What is the SMILES notation for 4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?
The canonical SMILES for 4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)N(/N=C/c2cccs2)c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of 4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?
The InChIKey is YPTYXHFRGIKEGM-ZTKZIYFRSA-N. The full InChI is InChI=1S/C28H32N4O3S3/c1-4-6-16-31(17-7-5-2)38(34,35)24-13-11-22(12-14-24)27(33)32(29-20-23-9-8-18-36-23)28-30-25-15-10-21(3)19-26(25)37-28/h8-15,18-20H,4-7,16-17H2,1-3H3/b29-20+.
What are the key properties of 4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide?
4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide has a molecular weight of 568.79 g/mol, XLogP of 6.94, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dibutylsulfamoyl)-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]benzamide is sourced from PubChem (CID 44944417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).