4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide

C22H25ClN2O5S2 — CID 41087581

IUPAC4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(Cl)cc1)n2CCOC
InChIInChI=1S/C22H25ClN2O5S2/c1-3-30-17-8-11-19-20(15-17)31-22(25(19)12-13-29-2)24-21(26)5-4-14-32(27,28)18-9-6-16(23)7-10-18/h6-11,15H,3-5,12-14H2,1-2H3/b24-22-
InChIKeyRFTCTBYQPFVEJW-GYHWCHFESA-N
MW497.04 g/mol
LogP4.08
Rot. Bonds10

About 4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide

4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide (PubChem CID 41087581) has the molecular formula C22H25ClN2O5S2 and a molecular weight of 497.04 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
PubChem CID41087581
Molecular FormulaC22H25ClN2O5S2
Molecular Weight497.04 g/mol
Exact Mass496.09
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
SMILESCCOc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(Cl)cc1)n2CCOC
InChIInChI=1S/C22H25ClN2O5S2/c1-3-30-17-8-11-19-20(15-17)31-22(25(19)12-13-29-2)24-21(26)5-4-14-32(27,28)18-9-6-16(23)7-10-18/h6-11,15H,3-5,12-14H2,1-2H3/b24-22-
InChIKeyRFTCTBYQPFVEJW-GYHWCHFESA-N
XLogP4.08
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40951686
4-(4-chlorophenyl)sulfonyl-N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407614
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methoxyphenyl)sulfonylbutanamide
CID 25407221
ethyl 2-[6-chloro-2-[4-(4-methoxyphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407266
methyl 2-[6-chloro-2-[4-(4-chlorophenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407710
N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methoxyphenyl)sulfonylpropanamide
CID 41125174
N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 41087239
N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-ethoxyphenyl)acetamide
CID 40700401
1-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]pyrrolidine-2-carboxamide
CID 16924773
4-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide
CID 25407415
ethyl 2-[6-chloro-2-[4-(4-methylphenyl)sulfonylbutanoylimino]-1,3-benzothiazol-3-yl]acetate
CID 25407115
4-(benzenesulfonyl)-N-(6-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25406819

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide (CID 41087581) is 4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide is CCOc1ccc2c(c1)s/c(=N\C(=O)CCCS(=O)(=O)c1ccc(Cl)cc1)n2CCOC.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide?
The InChIKey is RFTCTBYQPFVEJW-GYHWCHFESA-N. The full InChI is InChI=1S/C22H25ClN2O5S2/c1-3-30-17-8-11-19-20(15-17)31-22(25(19)12-13-29-2)24-21(26)5-4-14-32(27,28)18-9-6-16(23)7-10-18/h6-11,15H,3-5,12-14H2,1-2H3/b24-22-.
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide?
4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide has a molecular weight of 497.04 g/mol, XLogP of 4.08, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]butanamide is sourced from PubChem (CID 41087581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).