N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide

C19H21N3O4S2 — CID 40849532

IUPACN-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
SMILESCOCCn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H21N3O4S2/c1-13-4-7-16(8-5-13)28(24,25)21-19-22(10-11-26-3)17-9-6-15(20-14(2)23)12-18(17)27-19/h4-9,12H,10-11H2,1-3H3,(H,20,23)
InChIKeyQTOXTXHQFHHNSM-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.91
Rot. Bonds6

About N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide

N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide (PubChem CID 40849532) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
PubChem CID40849532
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
SMILESCOCCn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H21N3O4S2/c1-13-4-7-16(8-5-13)28(24,25)21-19-22(10-11-26-3)17-9-6-15(20-14(2)23)12-18(17)27-19/h4-9,12H,10-11H2,1-3H3,(H,20,23)
InChIKeyQTOXTXHQFHHNSM-UHFFFAOYSA-N
XLogP2.91
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(2-ethoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 40849546
(NZ)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937336
(NZ)-4-chloro-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937639
N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40891760
(NZ)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937341
N-[(2Z)-3-(2-ethoxyethyl)-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 16937867
N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
CID 40849357
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 44960759
methyl 2-[6-methyl-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-3-yl]acetate
CID 40849553
(NZ)-4-methoxy-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937438
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dimethylsulfamoyl)benzamide
CID 3558548
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849518

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide (CID 40849532) is N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide is COCCn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is QTOXTXHQFHHNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-13-4-7-16(8-5-13)28(24,25)21-19-22(10-11-26-3)17-9-6-15(20-14(2)23)12-18(17)27-19/h4-9,12H,10-11H2,1-3H3,(H,20,23).
What are the key properties of N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide?
N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 40849532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).