4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide

C18H17BrN2O3S3 — CID 41125503

IUPAC4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H17BrN2O3S3/c1-25-10-9-21-15-8-7-14(27(2,23)24)11-16(15)26-18(21)20-17(22)12-3-5-13(19)6-4-12/h3-8,11H,9-10H2,1-2H3/b20-18-
InChIKeyZOHSCERDBDDEIT-ZZEZOPTASA-N
MW485.45 g/mol
LogP3.97
Rot. Bonds5

About 4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide

4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 41125503) has the molecular formula C18H17BrN2O3S3 and a molecular weight of 485.45 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID41125503
Molecular FormulaC18H17BrN2O3S3
Molecular Weight485.45 g/mol
Exact Mass483.96
IUPAC Name4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESCSCCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H17BrN2O3S3/c1-25-10-9-21-15-8-7-14(27(2,23)24)11-16(15)26-18(21)20-17(22)12-3-5-13(19)6-4-12/h3-8,11H,9-10H2,1-2H3/b20-18-
InChIKeyZOHSCERDBDDEIT-ZZEZOPTASA-N
XLogP3.97
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-acetyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125515
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125498
4-benzyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125540
N-[6-ethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
CID 41125068
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]acetamide
CID 41125491
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 41125541
3-methoxy-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41125506
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 41125523
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-5-nitrothiophene-2-carboxamide
CID 41125516
1-ethyl-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]pyrazole-3-carboxamide
CID 42111603
N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-2,2-diphenylacetamide
CID 41125539
N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]-4-nitrobenzamide
CID 41125182

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide (CID 41125503) is 4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide is CSCCn1/c(=N/C(=O)c2ccc(Br)cc2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of 4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is ZOHSCERDBDDEIT-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17BrN2O3S3/c1-25-10-9-21-15-8-7-14(27(2,23)24)11-16(15)26-18(21)20-17(22)12-3-5-13(19)6-4-12/h3-8,11H,9-10H2,1-2H3/b20-18-.
What are the key properties of 4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide?
4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 485.45 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-methylsulfanylethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41125503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).