N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide

C17H15BrN2O3S2 — CID 41004884

IUPACN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)/N=c1\sc2cc(Br)ccc2n1C
InChIInChI=1S/C17H15BrN2O3S2/c1-3-25(22,23)15-7-5-4-6-12(15)16(21)19-17-20(2)13-9-8-11(18)10-14(13)24-17/h4-10H,3H2,1-2H3/b19-17-
InChIKeyITXPQONYFPBBTG-ZPHPHTNESA-N
MW439.36 g/mol
LogP3.54
Rot. Bonds3

About N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide

N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide (PubChem CID 41004884) has the molecular formula C17H15BrN2O3S2 and a molecular weight of 439.36 g/mol. Its IUPAC name is N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide
PubChem CID41004884
Molecular FormulaC17H15BrN2O3S2
Molecular Weight439.36 g/mol
Exact Mass437.97
IUPAC NameN-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)/N=c1\sc2cc(Br)ccc2n1C
InChIInChI=1S/C17H15BrN2O3S2/c1-3-25(22,23)15-7-5-4-6-12(15)16(21)19-17-20(2)13-9-8-11(18)10-14(13)24-17/h4-10H,3H2,1-2H3/b19-17-
InChIKeyITXPQONYFPBBTG-ZPHPHTNESA-N
XLogP3.54
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.36
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 40697537
2-ethylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7553153
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2,4-dichlorobenzamide
CID 4056926
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 3279559
N-(6-bromo-3-ethyl-1,3-benzothiazol-2-ylidene)naphthalene-1-carboxamide
CID 3407742
2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004933
methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 41004938
ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42524412
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 5197134
methyl 2-[2-(2-ethylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41004958
N-(3,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-ethylsulfonylbenzamide
CID 7553173
ethyl 2-[6-bromo-2-(2-fluorobenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4087161

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide?
The IUPAC name of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide (CID 41004884) is N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide.
What is the SMILES notation for N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide?
The canonical SMILES for N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccccc1C(=O)/N=c1\sc2cc(Br)ccc2n1C.
What is the InChIKey of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide?
The InChIKey is ITXPQONYFPBBTG-ZPHPHTNESA-N. The full InChI is InChI=1S/C17H15BrN2O3S2/c1-3-25(22,23)15-7-5-4-6-12(15)16(21)19-17-20(2)13-9-8-11(18)10-14(13)24-17/h4-10H,3H2,1-2H3/b19-17-.
What are the key properties of N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide?
N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide has a molecular weight of 439.36 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide is sourced from PubChem (CID 41004884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).