5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide

C14H12ClFN2O3S3 — CID 40892552

IUPAC5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(F)ccc21
InChIInChI=1S/C14H12ClFN2O3S3/c1-21-7-6-18-10-3-2-9(16)8-11(10)22-14(18)17-24(19,20)13-5-4-12(15)23-13/h2-5,8H,6-7H2,1H3
InChIKeyDGXCRWWFWJDXGC-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.49
Rot. Bonds5

About 5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide

5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide (PubChem CID 40892552) has the molecular formula C14H12ClFN2O3S3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
PubChem CID40892552
Molecular FormulaC14H12ClFN2O3S3
Molecular Weight406.91 g/mol
Exact Mass405.97
IUPAC Name5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
SMILESCOCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(F)ccc21
InChIInChI=1S/C14H12ClFN2O3S3/c1-21-7-6-18-10-3-2-9(16)8-11(10)22-14(18)17-24(19,20)13-5-4-12(15)23-13/h2-5,8H,6-7H2,1H3
InChIKeyDGXCRWWFWJDXGC-UHFFFAOYSA-N
XLogP3.49
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892645
ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-fluoro-1,3-benzothiazol-3-yl]acetate
CID 16938321
5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892570
4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892187
2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-sulfonamide
CID 40892566
5-chloro-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892574
N-[2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazol-6-yl]acetamide
CID 40892568
5-chloro-N-[4,7-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892542
5-chloro-N-[3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892562
(NZ)-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937972
(NZ)-5-chloro-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 16841659
ethyl 2-(5-chlorothiophen-2-yl)sulfonylimino-3-(2-ethoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 40892560

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide (CID 40892552) is 5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide is COCCn1c(=NS(=O)(=O)c2ccc(Cl)s2)sc2cc(F)ccc21.
What is the InChIKey of 5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
The InChIKey is DGXCRWWFWJDXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O3S3/c1-21-7-6-18-10-3-2-9(16)8-11(10)22-14(18)17-24(19,20)13-5-4-12(15)23-13/h2-5,8H,6-7H2,1H3.
What are the key properties of 5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide?
5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide has a molecular weight of 406.91 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide is sourced from PubChem (CID 40892552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).