N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide

C23H19BrN2O2S2 — CID 30680301

IUPACN-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
SMILESCSCCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(Br)ccc21
InChIInChI=1S/C23H19BrN2O2S2/c1-29-13-12-26-20-11-10-17(24)15-21(20)30-23(26)25-22(27)16-6-5-9-19(14-16)28-18-7-3-2-4-8-18/h2-11,14-15H,12-13H2,1H3/b25-23-
InChIKeyUOHJFVPAXVLSFF-BZZOAKBMSA-N
MW499.46 g/mol
LogP6.36
Rot. Bonds6

About N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide

N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide (PubChem CID 30680301) has the molecular formula C23H19BrN2O2S2 and a molecular weight of 499.46 g/mol. Its IUPAC name is N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
PubChem CID30680301
Molecular FormulaC23H19BrN2O2S2
Molecular Weight499.46 g/mol
Exact Mass498.01
IUPAC NameN-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
SMILESCSCCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(Br)ccc21
InChIInChI=1S/C23H19BrN2O2S2/c1-29-13-12-26-20-11-10-17(24)15-21(20)30-23(26)25-22(27)16-6-5-9-19(14-16)28-18-7-3-2-4-8-18/h2-11,14-15H,12-13H2,1H3/b25-23-
InChIKeyUOHJFVPAXVLSFF-BZZOAKBMSA-N
XLogP6.36
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.46
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[6-fluoro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 40699905
N-[6-bromo-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methoxybenzamide
CID 5152641
ethyl 3-(2-methylsulfanylethyl)-2-(4-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 30680485
methyl 2-benzoylimino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699993
3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125506
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 4525294
N-[6-methyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-pentoxybenzamide
CID 30680347
methyl 2-(3-methylbenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 40699995
methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4112256
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide
CID 4085221
methyl 2-[6-bromo-2-(3-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4547054
N-(6-bromo-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 3599257

Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide?
The IUPAC name of N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide (CID 30680301) is N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide.
What is the SMILES notation for N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide?
The canonical SMILES for N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide is CSCCn1/c(=N/C(=O)c2cccc(Oc3ccccc3)c2)sc2cc(Br)ccc21.
What is the InChIKey of N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide?
The InChIKey is UOHJFVPAXVLSFF-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H19BrN2O2S2/c1-29-13-12-26-20-11-10-17(24)15-21(20)30-23(26)25-22(27)16-6-5-9-19(14-16)28-18-7-3-2-4-8-18/h2-11,14-15H,12-13H2,1H3/b25-23-.
What are the key properties of N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide?
N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide has a molecular weight of 499.46 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-phenoxybenzamide is sourced from PubChem (CID 30680301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).