4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide

C21H23ClN2O3S3 — CID 42558307

IUPAC4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
SMILESCSCCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C21H23ClN2O3S3/c1-28-12-11-24-18-10-9-17(22)14-19(18)29-21(24)23-20(25)8-5-13-30(26,27)15-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13,15H2,1H3/b23-21-
InChIKeyFELHFDNJUQEWQD-LNVKXUELSA-N
MW483.08 g/mol
LogP4.54
Rot. Bonds9

About 4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide

4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide (PubChem CID 42558307) has the molecular formula C21H23ClN2O3S3 and a molecular weight of 483.08 g/mol. Its IUPAC name is 4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide.

Molecular Properties

Compound Name4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
PubChem CID42558307
Molecular FormulaC21H23ClN2O3S3
Molecular Weight483.08 g/mol
Exact Mass482.06
IUPAC Name4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide
SMILESCSCCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc(Cl)ccc21
InChIInChI=1S/C21H23ClN2O3S3/c1-28-12-11-24-18-10-9-17(22)14-19(18)29-21(24)23-20(25)8-5-13-30(26,27)15-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13,15H2,1H3/b23-21-
InChIKeyFELHFDNJUQEWQD-LNVKXUELSA-N
XLogP4.54
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.08
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzylsulfonyl-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42558304
4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide
CID 42558301
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfanylbutanamide
CID 30680274
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-chlorophenyl)sulfonylacetamide
CID 41124577
methyl 2-[4-(benzenesulfonyl)butanoylimino]-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125392
4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406819
4-benzoyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 30680244
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-(4-methylphenyl)sulfonylacetamide
CID 41124574
N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-2-thiophen-2-ylacetamide
CID 41340227
4-benzylsulfanyl-N-(6-chloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 42523559
4-benzylsulfanyl-N-[6-chloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 42523593
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-phenylsulfanylbutanamide
CID 25406021

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The IUPAC name of 4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide (CID 42558307) is 4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide.
What is the SMILES notation for 4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The canonical SMILES for 4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide is CSCCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc(Cl)ccc21.
What is the InChIKey of 4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The InChIKey is FELHFDNJUQEWQD-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23ClN2O3S3/c1-28-12-11-24-18-10-9-17(22)14-19(18)29-21(24)23-20(25)8-5-13-30(26,27)15-16-6-3-2-4-7-16/h2-4,6-7,9-10,14H,5,8,11-13,15H2,1H3/b23-21-.
What are the key properties of 4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide?
4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide has a molecular weight of 483.08 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-N-[6-chloro-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]butanamide is sourced from PubChem (CID 42558307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).