N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide

C17H11BrCl2N2OS — CID 4517823

IUPACN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide
SMILESC=CCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(Br)ccc21
InChIInChI=1S/C17H11BrCl2N2OS/c1-2-7-22-14-6-3-10(18)8-15(14)24-17(22)21-16(23)12-9-11(19)4-5-13(12)20/h2-6,8-9H,1,7H2/b21-17-
InChIKeyBGWJGSRKHVDAEN-FXBPSFAMSA-N
MW442.17 g/mol
LogP5.70
Rot. Bonds3

About N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide

N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide (PubChem CID 4517823) has the molecular formula C17H11BrCl2N2OS and a molecular weight of 442.17 g/mol. Its IUPAC name is N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide.

Molecular Properties

Compound NameN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide
PubChem CID4517823
Molecular FormulaC17H11BrCl2N2OS
Molecular Weight442.17 g/mol
Exact Mass439.92
IUPAC NameN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide
SMILESC=CCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(Br)ccc21
InChIInChI=1S/C17H11BrCl2N2OS/c1-2-7-22-14-6-3-10(18)8-15(14)24-17(22)21-16(23)12-9-11(19)4-5-13(12)20/h2-6,8-9H,1,7H2/b21-17-
InChIKeyBGWJGSRKHVDAEN-FXBPSFAMSA-N
XLogP5.70
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.17
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,5-dichlorobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 3398396
2,5-dichloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4983260
2,4-dichloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3320324
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanylbenzamide
CID 40951814
2,5-dichloro-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43943974
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 3381093
S-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3317508
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2,4-dichlorobenzamide
CID 4056926
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-6-carboxamide
CID 4574441
2,5-dichloro-N-(6-methyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43983980
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)acetamide
CID 43944854

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide?
The IUPAC name of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide (CID 4517823) is N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide.
What is the SMILES notation for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide?
The canonical SMILES for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide is C=CCn1/c(=N/C(=O)c2cc(Cl)ccc2Cl)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide?
The InChIKey is BGWJGSRKHVDAEN-FXBPSFAMSA-N. The full InChI is InChI=1S/C17H11BrCl2N2OS/c1-2-7-22-14-6-3-10(18)8-15(14)24-17(22)21-16(23)12-9-11(19)4-5-13(12)20/h2-6,8-9H,1,7H2/b21-17-.
What are the key properties of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide?
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide has a molecular weight of 442.17 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide is sourced from PubChem (CID 4517823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).