N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide

C18H22BrN3O4S2 — CID 3601042

IUPACN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
SMILESCC1CCCN(C(=O)CS(=O)(=O)CC(=O)/N=c2\sc3cc(Br)ccc3n2C)C1
InChIInChI=1S/C18H22BrN3O4S2/c1-12-4-3-7-22(9-12)17(24)11-28(25,26)10-16(23)20-18-21(2)14-6-5-13(19)8-15(14)27-18/h5-6,8,12H,3-4,7,9-11H2,1-2H3/b20-18-
InChIKeySDBHDGFSDBUBRG-ZZEZOPTASA-N
MW488.43 g/mol
LogP2.10
Rot. Bonds4

About N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide

N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide (PubChem CID 3601042) has the molecular formula C18H22BrN3O4S2 and a molecular weight of 488.43 g/mol. Its IUPAC name is N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide.

Molecular Properties

Compound NameN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
PubChem CID3601042
Molecular FormulaC18H22BrN3O4S2
Molecular Weight488.43 g/mol
Exact Mass487.02
IUPAC NameN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
SMILESCC1CCCN(C(=O)CS(=O)(=O)CC(=O)/N=c2\sc3cc(Br)ccc3n2C)C1
InChIInChI=1S/C18H22BrN3O4S2/c1-12-4-3-7-22(9-12)17(24)11-28(25,26)10-16(23)20-18-21(2)14-6-5-13(19)8-15(14)27-18/h5-6,8,12H,3-4,7,9-11H2,1-2H3/b20-18-
InChIKeySDBHDGFSDBUBRG-ZZEZOPTASA-N
XLogP2.10
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-fluoro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3336773
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 4165531
ethyl 2-[6-fluoro-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4625015
ethyl 2-[6-ethoxy-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 3637726
methyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 4228593
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylacetamide
CID 4142836
N-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylacetamide
CID 7085315
N-(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 4178398
ethyl 4-[2-[2-[(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]piperazine-1-carboxylate
CID 3434525
ethyl 2-[6-bromo-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazol-3-yl]acetate
CID 4199655
methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3593561
methyl 3-methyl-2-[2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3328466

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide?
The IUPAC name of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide (CID 3601042) is N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide.
What is the SMILES notation for N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide?
The canonical SMILES for N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide is CC1CCCN(C(=O)CS(=O)(=O)CC(=O)/N=c2\sc3cc(Br)ccc3n2C)C1.
What is the InChIKey of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide?
The InChIKey is SDBHDGFSDBUBRG-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H22BrN3O4S2/c1-12-4-3-7-22(9-12)17(24)11-28(25,26)10-16(23)20-18-21(2)14-6-5-13(19)8-15(14)27-18/h5-6,8,12H,3-4,7,9-11H2,1-2H3/b20-18-.
What are the key properties of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide?
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide has a molecular weight of 488.43 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide is sourced from PubChem (CID 3601042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).