N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide

C23H26BrN3O3S2 — CID 4990493

IUPACN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC)CCC)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C23H26BrN3O3S2/c1-4-13-26(14-5-2)32(29,30)19-10-7-17(8-11-19)22(28)25-23-27(15-6-3)20-12-9-18(24)16-21(20)31-23/h6-12,16H,3-5,13-15H2,1-2H3/b25-23-
InChIKeyHYYDAQXLYOJYSQ-BZZOAKBMSA-N
MW536.52 g/mol
LogP5.20
Rot. Bonds9

About N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide

N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide (PubChem CID 4990493) has the molecular formula C23H26BrN3O3S2 and a molecular weight of 536.52 g/mol. Its IUPAC name is N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide
PubChem CID4990493
Molecular FormulaC23H26BrN3O3S2
Molecular Weight536.52 g/mol
Exact Mass535.06
IUPAC NameN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide
SMILESC=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC)CCC)cc2)sc2cc(Br)ccc21
InChIInChI=1S/C23H26BrN3O3S2/c1-4-13-26(14-5-2)32(29,30)19-10-7-17(8-11-19)22(28)25-23-27(15-6-3)20-12-9-18(24)16-21(20)31-23/h6-12,16H,3-5,13-15H2,1-2H3/b25-23-
InChIKeyHYYDAQXLYOJYSQ-BZZOAKBMSA-N
XLogP5.20
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4106502
methyl 2-[6-bromo-2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 5065596
N-[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide
CID 5063208
N-(6-bromo-3-propyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 43984735
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997299
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 2152677
ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3633064
4-[bis(2-cyanoethyl)sulfamoyl]-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5049721
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4124533
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985122

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide?
The IUPAC name of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide (CID 4990493) is N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide.
What is the SMILES notation for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide?
The canonical SMILES for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide is C=CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(CCC)CCC)cc2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide?
The InChIKey is HYYDAQXLYOJYSQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26BrN3O3S2/c1-4-13-26(14-5-2)32(29,30)19-10-7-17(8-11-19)22(28)25-23-27(15-6-3)20-12-9-18(24)16-21(20)31-23/h6-12,16H,3-5,13-15H2,1-2H3/b25-23-.
What are the key properties of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide?
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide has a molecular weight of 536.52 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide is sourced from PubChem (CID 4990493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).