3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide

C18H16BrN3OS2 — CID 123640349

IUPAC3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide
SMILESC/C(=N\c1ccc2sc(C)nc2c1S)N(C)C(=O)c1cccc(Br)c1
InChIInChI=1S/C18H16BrN3OS2/c1-10(22(3)18(23)12-5-4-6-13(19)9-12)20-14-7-8-15-16(17(14)24)21-11(2)25-15/h4-9,24H,1-3H3/b20-10+
InChIKeyFOHSDAWRLLZZNX-KEBDBYFISA-N
MW434.38 g/mol
LogP5.48
Rot. Bonds2

About 3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide

3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide (PubChem CID 123640349) has the molecular formula C18H16BrN3OS2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide
PubChem CID123640349
Molecular FormulaC18H16BrN3OS2
Molecular Weight434.38 g/mol
Exact Mass432.99
IUPAC Name3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide
SMILESC/C(=N\c1ccc2sc(C)nc2c1S)N(C)C(=O)c1cccc(Br)c1
InChIInChI=1S/C18H16BrN3OS2/c1-10(22(3)18(23)12-5-4-6-13(19)9-12)20-14-7-8-15-16(17(14)24)21-11(2)25-15/h4-9,24H,1-3H3/b20-10+
InChIKeyFOHSDAWRLLZZNX-KEBDBYFISA-N
XLogP5.48
TPSA45.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.38
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(7-methyl-[1,3]thiazolo[5,4-g][1,3]benzoxazol-2-yl)benzamide
CID 118507162
N-(3-bromophenyl)-7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazole-2-carboxamide
CID 86263639
N,3-dimethyl-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)benzamide
CID 90337328
3-bromo-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923933
3-bromo-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41344409
3-bromo-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44928646
N-(3-bromophenyl)-2-methyl-1,3-benzothiazole-6-carboxamide
CID 126196449
3-bromo-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41344757
3-bromo-N-(3,5-dimethylphenyl)-N-methylbenzamide
CID 47314027
3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926851
3-bromo-N-[2-[4-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]benzamide
CID 44898759
3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925880

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide?
The IUPAC name of 3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide (CID 123640349) is 3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide.
What is the SMILES notation for 3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide?
The canonical SMILES for 3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide is C/C(=N\c1ccc2sc(C)nc2c1S)N(C)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide?
The InChIKey is FOHSDAWRLLZZNX-KEBDBYFISA-N. The full InChI is InChI=1S/C18H16BrN3OS2/c1-10(22(3)18(23)12-5-4-6-13(19)9-12)20-14-7-8-15-16(17(14)24)21-11(2)25-15/h4-9,24H,1-3H3/b20-10+.
What are the key properties of 3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide?
3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide has a molecular weight of 434.38 g/mol, XLogP of 5.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-methyl-N-[C-methyl-N-(2-methyl-4-sulfanyl-1,3-benzothiazol-5-yl)carbonimidoyl]benzamide is sourced from PubChem (CID 123640349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).