N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide

C17H18ClN3O4S3 — CID 40892568

IUPACN-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
SMILESCCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C17H18ClN3O4S3/c1-3-25-9-8-21-13-5-4-12(19-11(2)22)10-14(13)26-17(21)20-28(23,24)16-7-6-15(18)27-16/h4-7,10H,3,8-9H2,1-2H3,(H,19,22)
InChIKeyPGUAUKJFEDEVLX-UHFFFAOYSA-N
MW460.00 g/mol
LogP3.70
Rot. Bonds7

About N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide

N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide (PubChem CID 40892568) has the molecular formula C17H18ClN3O4S3 and a molecular weight of 460.00 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
PubChem CID40892568
Molecular FormulaC17H18ClN3O4S3
Molecular Weight460.00 g/mol
Exact Mass459.01
IUPAC NameN-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
SMILESCCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(NC(C)=O)ccc21
InChIInChI=1S/C17H18ClN3O4S3/c1-3-25-9-8-21-13-5-4-12(19-11(2)22)10-14(13)26-17(21)20-28(23,24)16-7-6-15(18)27-16/h4-7,10H,3,8-9H2,1-2H3,(H,19,22)
InChIKeyPGUAUKJFEDEVLX-UHFFFAOYSA-N
XLogP3.70
TPSA89.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892560
5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892570
N-[2-(benzenesulfonylimino)-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
CID 40849357
2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 40892566
N-[3-(2-ethoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 40849546
5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892562
N-[(2Z)-3-(2-ethoxyethyl)-2-(4-fluorophenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 16937867
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
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892552
N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-methylbenzamide
CID 3339787
5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892574

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide (CID 40892568) is N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide is CCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(NC(C)=O)ccc21.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide?
The InChIKey is PGUAUKJFEDEVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S3/c1-3-25-9-8-21-13-5-4-12(19-11(2)22)10-14(13)26-17(21)20-28(23,24)16-7-6-15(18)27-16/h4-7,10H,3,8-9H2,1-2H3,(H,19,22).
What are the key properties of N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide?
N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide has a molecular weight of 460.00 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide is sourced from PubChem (CID 40892568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).