5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide

C15H15ClN2O3S3 — CID 40892562

IUPAC5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2ccccc21
InChIInChI=1S/C15H15ClN2O3S3/c1-2-21-10-9-18-11-5-3-4-6-12(11)22-15(18)17-24(19,20)14-8-7-13(16)23-14/h3-8H,2,9-10H2,1H3
InChIKeyDAZXNHNQOTWXJB-UHFFFAOYSA-N
MW402.95 g/mol
LogP3.74
Rot. Bonds6

About 5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide

5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide (PubChem CID 40892562) has the molecular formula C15H15ClN2O3S3 and a molecular weight of 402.95 g/mol. Its IUPAC name is 5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
PubChem CID40892562
Molecular FormulaC15H15ClN2O3S3
Molecular Weight402.95 g/mol
Exact Mass401.99
IUPAC Name5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2ccccc21
InChIInChI=1S/C15H15ClN2O3S3/c1-2-21-10-9-18-11-5-3-4-6-12(11)22-15(18)17-24(19,20)14-8-7-13(16)23-14/h3-8H,2,9-10H2,1H3
InChIKeyDAZXNHNQOTWXJB-UHFFFAOYSA-N
XLogP3.74
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.95
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892570
2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 40892566
(NZ)-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 16938080
N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
CID 40892568
ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892560
5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892574
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892552
5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892645
(NZ)-4-chloro-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937642
2,5-dichloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-3-carboxamide
CID 4103243
(NZ)-N-[3-(2-ethoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937019
N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylsulfonylbenzamide
CID 7523844

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide (CID 40892562) is 5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide is CCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2ccccc21.
What is the InChIKey of 5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The InChIKey is DAZXNHNQOTWXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S3/c1-2-21-10-9-18-11-5-3-4-6-12(11)22-15(18)17-24(19,20)14-8-7-13(16)23-14/h3-8H,2,9-10H2,1H3.
What are the key properties of 5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 402.95 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 40892562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).