N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide

C19H21N3O4S2 — CID 40849357

IUPACN-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
SMILESCCOCCn1c(=NS(=O)(=O)c2ccccc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H21N3O4S2/c1-3-26-12-11-22-17-10-9-15(20-14(2)23)13-18(17)27-19(22)21-28(24,25)16-7-5-4-6-8-16/h4-10,13H,3,11-12H2,1-2H3,(H,20,23)
InChIKeyDYJNQRSPXWKTMG-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.99
Rot. Bonds7

About N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide

N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide (PubChem CID 40849357) has the molecular formula C19H21N3O4S2 and a molecular weight of 419.53 g/mol. Its IUPAC name is N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
PubChem CID40849357
Molecular FormulaC19H21N3O4S2
Molecular Weight419.53 g/mol
Exact Mass419.10
IUPAC NameN-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
SMILESCCOCCn1c(=NS(=O)(=O)c2ccccc2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C19H21N3O4S2/c1-3-26-12-11-22-17-10-9-15(20-14(2)23)13-18(17)27-19(22)21-28(24,25)16-7-5-4-6-8-16/h4-10,13H,3,11-12H2,1-2H3,(H,20,23)
InChIKeyDYJNQRSPXWKTMG-UHFFFAOYSA-N
XLogP2.99
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-ethoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 40849546
N-[(2Z)-3-(2-ethoxyethyl)-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 16937867
N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
CID 40892568
(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937019
N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 40849532
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-acetylbenzamide
CID 3624212
methyl 4-[[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 3639416
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 3339787
4-chloro-N-[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892013
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408098
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide
CID 3456234
N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849548

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide (CID 40849357) is N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide is CCOCCn1c(=NS(=O)(=O)c2ccccc2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is DYJNQRSPXWKTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S2/c1-3-26-12-11-22-17-10-9-15(20-14(2)23)13-18(17)27-19(22)21-28(24,25)16-7-5-4-6-8-16/h4-10,13H,3,11-12H2,1-2H3,(H,20,23).
What are the key properties of N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide?
N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 419.53 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 40849357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).