4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide

C21H19N5O3S2 — CID 3589804

IUPAC4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2ccccc21
InChIInChI=1S/C21H19N5O3S2/c1-25-18-6-2-3-7-19(18)30-21(25)24-20(27)16-8-10-17(11-9-16)31(28,29)26(14-4-12-22)15-5-13-23/h2-3,6-11H,4-5,14-15H2,1H3/b24-21-
InChIKeyJNBHLHQOUYWSET-FLFQWRMESA-N
MW453.55 g/mol
LogP2.80
Rot. Bonds7

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 3589804) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID3589804
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC Name4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2ccccc21
InChIInChI=1S/C21H19N5O3S2/c1-25-18-6-2-3-7-19(18)30-21(25)24-20(27)16-8-10-17(11-9-16)31(28,29)26(14-4-12-22)15-5-13-23/h2-3,6-11H,4-5,14-15H2,1H3/b24-21-
InChIKeyJNBHLHQOUYWSET-FLFQWRMESA-N
XLogP2.80
TPSA119.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[bis(2-cyanoethyl)sulfamoyl]-N-(4,6-difluoro-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5087246
4-[bis(2-cyanoethyl)sulfamoyl]-N-[4-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4252342
methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4164916
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4638313
4-[bis(2-cyanoethyl)sulfamoyl]-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43979248
methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4-methyl-1,3-benzothiazol-3-yl]acetate
CID 43942019
methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 44953685
4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136784
4-[bis(2-cyanoethyl)sulfamoyl]-N-(4-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3290198
methyl 3-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983621
4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43979245
ethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4117577

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide (CID 3589804) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide is Cn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2ccccc21.
What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is JNBHLHQOUYWSET-FLFQWRMESA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-25-18-6-2-3-7-19(18)30-21(25)24-20(27)16-8-10-17(11-9-16)31(28,29)26(14-4-12-22)15-5-13-23/h2-3,6-11H,4-5,14-15H2,1H3/b24-21-.
What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 453.55 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 3589804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).