4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide

C21H22N2O5S2 — CID 42558277

IUPAC4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
SMILESCCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C21H22N2O5S2/c1-2-23-16-11-17-18(28-14-27-17)12-19(16)29-21(23)22-20(24)9-6-10-30(25,26)13-15-7-4-3-5-8-15/h3-5,7-8,11-12H,2,6,9-10,13-14H2,1H3/b22-21-
InChIKeyNXDWWEPIEFBVSB-DQRAZIAOSA-N
MW446.55 g/mol
LogP3.27
Rot. Bonds7

About 4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide

4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide (PubChem CID 42558277) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is 4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide.

Molecular Properties

Compound Name4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
PubChem CID42558277
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide
SMILESCCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc3c(cc21)OCO3
InChIInChI=1S/C21H22N2O5S2/c1-2-23-16-11-17-18(28-14-27-17)12-19(16)29-21(23)22-20(24)9-6-10-30(25,26)13-15-7-4-3-5-8-15/h3-5,7-8,11-12H,2,6,9-10,13-14H2,1H3/b22-21-
InChIKeyNXDWWEPIEFBVSB-DQRAZIAOSA-N
XLogP3.27
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-phenylsulfanylbutanamide
CID 25406147
ethyl 2-(4-benzylsulfonylbutanoylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 42558205
2-benzylsulfonyl-N-(7-prop-2-enyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 42523785
2-benzylsulfonyl-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)acetamide
CID 42523786
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408130
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-(4-fluorophenyl)acetamide
CID 42524828
4-benzylsulfonyl-N-[3-(2-ethoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]butanamide
CID 42558299
2-benzylsulfonyl-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 42523791
N-(3-ethyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)butanamide
CID 7154169
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-2-(2-methylphenoxy)acetamide
CID 43978573
3-(benzenesulfonyl)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)propanamide
CID 41007457
4-benzylsulfonyl-N-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-2-ylidene)butanamide
CID 42558301

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide?
The IUPAC name of 4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide (CID 42558277) is 4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide.
What is the SMILES notation for 4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide?
The canonical SMILES for 4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide is CCn1/c(=N/C(=O)CCCS(=O)(=O)Cc2ccccc2)sc2cc3c(cc21)OCO3.
What is the InChIKey of 4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide?
The InChIKey is NXDWWEPIEFBVSB-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-2-23-16-11-17-18(28-14-27-17)12-19(16)29-21(23)22-20(24)9-6-10-30(25,26)13-15-7-4-3-5-8-15/h3-5,7-8,11-12H,2,6,9-10,13-14H2,1H3/b22-21-.
What are the key properties of 4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide?
4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide has a molecular weight of 446.55 g/mol, XLogP of 3.27, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)butanamide is sourced from PubChem (CID 42558277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).