N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide

C21H20BrN3O4S2 — CID 4165531

IUPACN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide
SMILESCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCc3ccccc32)sc2cc(Br)ccc21
InChIInChI=1S/C21H20BrN3O4S2/c1-24-17-9-8-15(22)11-18(17)30-21(24)23-19(26)12-31(28,29)13-20(27)25-10-4-6-14-5-2-3-7-16(14)25/h2-3,5,7-9,11H,4,6,10,12-13H2,1H3/b23-21-
InChIKeyPLPPUQGCCWYJQZ-LNVKXUELSA-N
MW522.45 g/mol
LogP2.82
Rot. Bonds4

About N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide

N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide (PubChem CID 4165531) has the molecular formula C21H20BrN3O4S2 and a molecular weight of 522.45 g/mol. Its IUPAC name is N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide.

Molecular Properties

Compound NameN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide
PubChem CID4165531
Molecular FormulaC21H20BrN3O4S2
Molecular Weight522.45 g/mol
Exact Mass521.01
IUPAC NameN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide
SMILESCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCc3ccccc32)sc2cc(Br)ccc21
InChIInChI=1S/C21H20BrN3O4S2/c1-24-17-9-8-15(22)11-18(17)30-21(24)23-19(26)12-31(28,29)13-20(27)25-10-4-6-14-5-2-3-7-16(14)25/h2-3,5,7-9,11H,4,6,10,12-13H2,1H3/b23-21-
InChIKeyPLPPUQGCCWYJQZ-LNVKXUELSA-N
XLogP2.82
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3428166
ethyl 2-[2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 3679625
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4083477
ethyl 2-[2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 5161878
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3420141
N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 3512616
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonyl-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 3577132
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3601042
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)acetamide
CID 4228592
methyl 2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 5129949
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetamide
CID 3462256
methyl 2-[2-[2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfonylacetyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 5045979

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide?
The IUPAC name of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide (CID 4165531) is N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide.
What is the SMILES notation for N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide?
The canonical SMILES for N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide is Cn1/c(=N/C(=O)CS(=O)(=O)CC(=O)N2CCCc3ccccc32)sc2cc(Br)ccc21.
What is the InChIKey of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide?
The InChIKey is PLPPUQGCCWYJQZ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H20BrN3O4S2/c1-24-17-9-8-15(22)11-18(17)30-21(24)23-19(26)12-31(28,29)13-20(27)25-10-4-6-14-5-2-3-7-16(14)25/h2-3,5,7-9,11H,4,6,10,12-13H2,1H3/b23-21-.
What are the key properties of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide?
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide has a molecular weight of 522.45 g/mol, XLogP of 2.82, 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-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfonylacetamide is sourced from PubChem (CID 4165531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).