3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide

C20H22N2O4S2 — CID 7153853

IUPAC3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCCOc1cccc2s/c(=N\C(=O)CCS(=O)(=O)c3ccccc3)n(CC)c12
InChIInChI=1S/C20H22N2O4S2/c1-3-22-19-16(26-4-2)11-8-12-17(19)27-20(22)21-18(23)13-14-28(24,25)15-9-6-5-7-10-15/h5-12H,3-4,13-14H2,1-2H3/b21-20-
InChIKeyMRRXXRRDMOCGEQ-MRCUWXFGSA-N
MW418.54 g/mol
LogP3.41
Rot. Bonds7

About 3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide

3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 7153853) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID7153853
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCCOc1cccc2s/c(=N\C(=O)CCS(=O)(=O)c3ccccc3)n(CC)c12
InChIInChI=1S/C20H22N2O4S2/c1-3-22-19-16(26-4-2)11-8-12-17(19)27-20(22)21-18(23)13-14-28(24,25)15-9-6-5-7-10-15/h5-12H,3-4,13-14H2,1-2H3/b21-20-
InChIKeyMRRXXRRDMOCGEQ-MRCUWXFGSA-N
XLogP3.41
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41001584
N-(4-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methylphenyl)sulfonylpropanamide
CID 7519885
3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42387864
2-benzylsulfanyl-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523430
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2,2-dimethylpropanamide
CID 4051224
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-2-methylpropanamide
CID 4549679
3-(benzenesulfonyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153858
3-(benzenesulfonyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)propanamide
CID 42387824
4-(benzenesulfonyl)-N-[3-(2-ethoxyethyl)-4-fluoro-1,3-benzothiazol-2-ylidene]butanamide
CID 25406914
N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)sulfonylacetamide
CID 16799560
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 4195493
3-(benzenesulfonyl)-N-(7-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42387871

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide (CID 7153853) is 3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide is CCOc1cccc2s/c(=N\C(=O)CCS(=O)(=O)c3ccccc3)n(CC)c12.
What is the InChIKey of 3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is MRRXXRRDMOCGEQ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-3-22-19-16(26-4-2)11-8-12-17(19)27-20(22)21-18(23)13-14-28(24,25)15-9-6-5-7-10-15/h5-12H,3-4,13-14H2,1-2H3/b21-20-.
What are the key properties of 3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide?
3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 418.54 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 7153853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).