4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C24H21N5O3S2 — CID 4638313

IUPAC4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(C)ccc21
InChIInChI=1S/C24H21N5O3S2/c1-3-14-29-21-11-6-18(2)17-22(21)33-24(29)27-23(30)19-7-9-20(10-8-19)34(31,32)28(15-4-12-25)16-5-13-26/h1,6-11,17H,4-5,14-16H2,2H3/b27-24-
InChIKeyNJZXWADTEHCFRJ-PNHLSOANSA-N
MW491.60 g/mol
LogP3.20
Rot. Bonds8

About 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 4638313) has the molecular formula C24H21N5O3S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID4638313
Molecular FormulaC24H21N5O3S2
Molecular Weight491.60 g/mol
Exact Mass491.11
IUPAC Name4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(C)ccc21
InChIInChI=1S/C24H21N5O3S2/c1-3-14-29-21-11-6-18(2)17-22(21)33-24(29)27-23(30)19-7-9-20(10-8-19)34(31,32)28(15-4-12-25)16-5-13-26/h1,6-11,17H,4-5,14-16H2,2H3/b27-24-
InChIKeyNJZXWADTEHCFRJ-PNHLSOANSA-N
XLogP3.20
TPSA119.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 40700113
methyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4164916
4-[bis(2-methoxyethyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997108
ethyl 2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4117577
methyl 3-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983621
4-[butyl(ethyl)sulfamoyl]-N-(6-methylsulfonyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4215198
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-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43979248
methyl 2-[2-[4-[bis(2-cyanoethyl)sulfamoyl]benzoyl]imino-4,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43942020
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5049721
4-[bis(2-cyanoethyl)sulfamoyl]-N-(3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3589804
methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3347818

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 4638313) is 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC#N)CCC#N)cc2)sc2cc(C)ccc21.
What is the InChIKey of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is NJZXWADTEHCFRJ-PNHLSOANSA-N. The full InChI is InChI=1S/C24H21N5O3S2/c1-3-14-29-21-11-6-18(2)17-22(21)33-24(29)27-23(30)19-7-9-20(10-8-19)34(31,32)28(15-4-12-25)16-5-13-26/h1,6-11,17H,4-5,14-16H2,2H3/b27-24-.
What are the key properties of 4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 491.60 g/mol, XLogP of 3.20, 8 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-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 4638313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).