3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide

C17H18N4O3S2 — CID 78828217

IUPAC3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide
SMILESCc1cc(C(=O)N/N=c2/sc3ccccc3n2C)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C17H18N4O3S2/c1-10-8-12(9-15(11(10)2)26(18,23)24)16(22)19-20-17-21(3)13-6-4-5-7-14(13)25-17/h4-9H,1-3H3,(H,19,22)(H2,18,23,24)/b20-17+
InChIKeySOPDYMFQYZUENN-LVZFUZTISA-N
MW390.49 g/mol
LogP1.75
Rot. Bonds3

About 3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide

3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide (PubChem CID 78828217) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide
PubChem CID78828217
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide
SMILESCc1cc(C(=O)N/N=c2/sc3ccccc3n2C)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C17H18N4O3S2/c1-10-8-12(9-15(11(10)2)26(18,23)24)16(22)19-20-17-21(3)13-6-4-5-7-14(13)25-17/h4-9H,1-3H3,(H,19,22)(H2,18,23,24)/b20-17+
InChIKeySOPDYMFQYZUENN-LVZFUZTISA-N
XLogP1.75
TPSA106.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-(methylsulfamoyl)benzamide
CID 46560240
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900940
N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 6002872
5-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]pyridine-3-carboxamide
CID 86769945
ethyl N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]carbamate
CID 6013283
2,5-dichloro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiophene-3-carboxamide
CID 7087730
2-fluoro-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900936
2,3-dichloro-N-[(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 2354326
3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 51229719
2-(3,4-dimethylphenyl)-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]acetamide
CID 7928815
1-methyl-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoquinoline-4-carboxamide
CID 55756003
[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]thiourea
CID 5407964

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide?
The IUPAC name of 3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide (CID 78828217) is 3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide.
What is the SMILES notation for 3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide?
The canonical SMILES for 3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide is Cc1cc(C(=O)N/N=c2/sc3ccccc3n2C)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide?
The InChIKey is SOPDYMFQYZUENN-LVZFUZTISA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-10-8-12(9-15(11(10)2)26(18,23)24)16(22)19-20-17-21(3)13-6-4-5-7-14(13)25-17/h4-9H,1-3H3,(H,19,22)(H2,18,23,24)/b20-17+.
What are the key properties of 3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide?
3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide has a molecular weight of 390.49 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-5-sulfamoylbenzamide is sourced from PubChem (CID 78828217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).