N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide

C18H12BrN3OS2 — CID 3381093

IUPACN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(Br)ccc21
InChIInChI=1S/C18H12BrN3OS2/c1-2-9-22-13-8-7-11(19)10-15(13)25-18(22)21-16(23)17-20-12-5-3-4-6-14(12)24-17/h2-8,10H,1,9H2/b21-18-
InChIKeyXWWRIARIFBTZQE-UZYVYHOESA-N
MW430.35 g/mol
LogP5.00
Rot. Bonds3

About N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide

N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide (PubChem CID 3381093) has the molecular formula C18H12BrN3OS2 and a molecular weight of 430.35 g/mol. Its IUPAC name is N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
PubChem CID3381093
Molecular FormulaC18H12BrN3OS2
Molecular Weight430.35 g/mol
Exact Mass428.96
IUPAC NameN-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
SMILESC=CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(Br)ccc21
InChIInChI=1S/C18H12BrN3OS2/c1-2-9-22-13-8-7-11(19)10-15(13)25-18(22)21-16(23)17-20-12-5-3-4-6-14(12)24-17/h2-8,10H,1,9H2/b21-18-
InChIKeyXWWRIARIFBTZQE-UZYVYHOESA-N
XLogP5.00
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.35
LogP ≤ 55.00
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

N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 3524164
N-(5,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 41016413
methyl 2-[2-(1,3-benzothiazole-2-carbonylimino)-6-bromo-1,3-benzothiazol-3-yl]acetate
CID 4110533
N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-1,3-benzothiazole-2-carboxamide
CID 40508731
N-(4,6-difluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 4125840
N-(4-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide
CID 2151210
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2,5-dichlorobenzamide
CID 4517823
S-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl] ethanethioate
CID 3317508
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-methoxyphenoxy)acetamide
CID 43942771
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-(dipropylsulfamoyl)benzamide
CID 4990493
methyl 2-(4-bromobenzoyl)imino-3-prop-2-enyl-1,3-benzothiazole-6-carboxylate
CID 5103871
4-[benzyl(ethyl)sulfamoyl]-N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4106502

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide (CID 3381093) is N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide is C=CCn1/c(=N/C(=O)c2nc3ccccc3s2)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide?
The InChIKey is XWWRIARIFBTZQE-UZYVYHOESA-N. The full InChI is InChI=1S/C18H12BrN3OS2/c1-2-9-22-13-8-7-11(19)10-15(13)25-18(22)21-16(23)17-20-12-5-3-4-6-14(12)24-17/h2-8,10H,1,9H2/b21-18-.
What are the key properties of N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide?
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-1,3-benzothiazole-2-carboxamide has a molecular weight of 430.35 g/mol, XLogP of 5.00, 3 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)-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 3381093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).