3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide

C21H24N2O3S2 — CID 40697651

IUPAC3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H24N2O3S2/c1-4-11-23-18-13-15(2)16(3)14-19(18)27-21(23)22-20(24)10-12-28(25,26)17-8-6-5-7-9-17/h5-9,13-14H,4,10-12H2,1-3H3/b22-21-
InChIKeyZMEGDHWCQKIISU-DQRAZIAOSA-N
MW416.57 g/mol
LogP4.02
Rot. Bonds6

About 3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide

3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 40697651) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID40697651
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC Name3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESCCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(C)c(C)cc21
InChIInChI=1S/C21H24N2O3S2/c1-4-11-23-18-13-15(2)16(3)14-19(18)27-21(23)22-20(24)10-12-28(25,26)17-8-6-5-7-9-17/h5-9,13-14H,4,10-12H2,1-3H3/b22-21-
InChIKeyZMEGDHWCQKIISU-DQRAZIAOSA-N
XLogP4.02
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 40697652
3-(benzenesulfonyl)-N-(3-ethyl-6-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7153858
3-(4-chlorophenyl)sulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41048019
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
CID 7524950
N-[5,6-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]-3-(4-methylphenyl)sulfonylpropanamide
CID 41125901
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-2-phenylacetamide
CID 41048124
3-(4-fluorophenyl)sulfonyl-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]propanamide
CID 41102095
3-(benzenesulfonyl)-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7519470
3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41001584
N-(6-ethyl-3-propyl-1,3-benzothiazol-2-ylidene)-3-(4-fluorophenyl)sulfonylpropanamide
CID 43984184
3-(benzenesulfonyl)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)propanamide
CID 42387824
methyl 2-[3-(benzenesulfonyl)propanoylimino]-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 24892704

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide (CID 40697651) is 3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide is CCCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2cc(C)c(C)cc21.
What is the InChIKey of 3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is ZMEGDHWCQKIISU-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-4-11-23-18-13-15(2)16(3)14-19(18)27-21(23)22-20(24)10-12-28(25,26)17-8-6-5-7-9-17/h5-9,13-14H,4,10-12H2,1-3H3/b22-21-.
What are the key properties of 3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide?
3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 416.57 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 40697651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).