5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide

C15H13ClF2N2O3S3 — CID 40892574

IUPAC5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(F)cc(F)c21
InChIInChI=1S/C15H13ClF2N2O3S3/c1-2-23-6-5-20-14-10(18)7-9(17)8-11(14)24-15(20)19-26(21,22)13-4-3-12(16)25-13/h3-4,7-8H,2,5-6H2,1H3
InChIKeyBSNDGIVUOJODQC-UHFFFAOYSA-N
MW438.93 g/mol
LogP4.02
Rot. Bonds6

About 5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide

5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide (PubChem CID 40892574) has the molecular formula C15H13ClF2N2O3S3 and a molecular weight of 438.93 g/mol. Its IUPAC name is 5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
PubChem CID40892574
Molecular FormulaC15H13ClF2N2O3S3
Molecular Weight438.93 g/mol
Exact Mass437.97
IUPAC Name5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(F)cc(F)c21
InChIInChI=1S/C15H13ClF2N2O3S3/c1-2-23-6-5-20-14-10(18)7-9(17)8-11(14)24-15(20)19-26(21,22)13-4-3-12(16)25-13/h3-4,7-8H,2,5-6H2,1H3
InChIKeyBSNDGIVUOJODQC-UHFFFAOYSA-N
XLogP4.02
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 54.02
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-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892562
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
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892552
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
2-(4-chlorophenyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide
CID 16912309
4-(4-chlorophenyl)sulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25407707
ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16938321
2-benzylsulfonyl-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]acetamide
CID 42523730
N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-carboxamide
CID 4594721
4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3432500

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide (CID 40892574) is 5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide is CCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(F)cc(F)c21.
What is the InChIKey of 5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The InChIKey is BSNDGIVUOJODQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2O3S3/c1-2-23-6-5-20-14-10(18)7-9(17)8-11(14)24-15(20)19-26(21,22)13-4-3-12(16)25-13/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 438.93 g/mol, XLogP of 4.02, 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)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 40892574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).