3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide

C21H23ClN2O4S2 — CID 42387905

IUPAC3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide
SMILESCCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(Cl)ccc(C)c21
InChIInChI=1S/C21H23ClN2O4S2/c1-3-28-13-12-24-19-15(2)9-10-17(22)20(19)29-21(24)23-18(25)11-14-30(26,27)16-7-5-4-6-8-16/h4-10H,3,11-14H2,1-2H3/b23-21-
InChIKeyVXNBPEIFBRDYAQ-LNVKXUELSA-N
MW467.01 g/mol
LogP3.99
Rot. Bonds8

About 3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide

3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide (PubChem CID 42387905) has the molecular formula C21H23ClN2O4S2 and a molecular weight of 467.01 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide
PubChem CID42387905
Molecular FormulaC21H23ClN2O4S2
Molecular Weight467.01 g/mol
Exact Mass466.08
IUPAC Name3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide
SMILESCCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(Cl)ccc(C)c21
InChIInChI=1S/C21H23ClN2O4S2/c1-3-28-13-12-24-19-15(2)9-10-17(22)20(19)29-21(24)23-18(25)11-14-30(26,27)16-7-5-4-6-8-16/h4-10H,3,11-14H2,1-2H3/b23-21-
InChIKeyVXNBPEIFBRDYAQ-LNVKXUELSA-N
XLogP3.99
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 53.99
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

3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387908
3-(benzenesulfonyl)-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42387871
3-(benzenesulfonyl)-N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]propanamide
CID 42387914
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-methylphenyl)sulfonylbutanamide
CID 25407079
3-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 42387912
N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(4-fluorophenyl)sulfonylbutanamide
CID 25407403
4-(benzenesulfonyl)-N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)butanamide
CID 41087126
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406914
3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42387864
N-(3-ethyl-4,7-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 7519891
N-(4,7-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 40951683
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406920

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide (CID 42387905) is 3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide is CCOCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2c(Cl)ccc(C)c21.
What is the InChIKey of 3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide?
The InChIKey is VXNBPEIFBRDYAQ-LNVKXUELSA-N. The full InChI is InChI=1S/C21H23ClN2O4S2/c1-3-28-13-12-24-19-15(2)9-10-17(22)20(19)29-21(24)23-18(25)11-14-30(26,27)16-7-5-4-6-8-16/h4-10H,3,11-14H2,1-2H3/b23-21-.
What are the key properties of 3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide?
3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide has a molecular weight of 467.01 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[7-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]propanamide is sourced from PubChem (CID 42387905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).