3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide

C21H18N2O3S2 — CID 7153851

IUPAC3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide
SMILESCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2ccc3ccccc3c21
InChIInChI=1S/C21H18N2O3S2/c1-23-20-17-10-6-5-7-15(17)11-12-18(20)27-21(23)22-19(24)13-14-28(25,26)16-8-3-2-4-9-16/h2-12H,13-14H2,1H3/b22-21-
InChIKeyRLCKLZOWSZJYKQ-DQRAZIAOSA-N
MW410.52 g/mol
LogP3.68
Rot. Bonds4

About 3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide

3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide (PubChem CID 7153851) has the molecular formula C21H18N2O3S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide
PubChem CID7153851
Molecular FormulaC21H18N2O3S2
Molecular Weight410.52 g/mol
Exact Mass410.08
IUPAC Name3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide
SMILESCn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2ccc3ccccc3c21
InChIInChI=1S/C21H18N2O3S2/c1-23-20-17-10-6-5-7-15(17)11-12-18(20)27-21(23)22-19(24)13-14-28(25,26)16-8-3-2-4-9-16/h2-12H,13-14H2,1H3/b22-21-
InChIKeyRLCKLZOWSZJYKQ-DQRAZIAOSA-N
XLogP3.68
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)sulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)butanamide
CID 25407615
4-(benzenesulfonyl)-N-(3-methylbenzo[g][1,3]benzothiazol-2-ylidene)butanamide
CID 25406798
3-ethylsulfonyl-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)benzamide
CID 40697546
3-(4-methylphenyl)sulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7519883
3-(benzenesulfonyl)-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 7519470
2-(2,5-dioxopyrrolidin-1-yl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)acetamide
CID 5066685
3-(benzenesulfonyl)-N-(5-chloro-3-ethyl-4-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 42387864
N-(4-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-3-(4-methoxyphenyl)sulfonylpropanamide
CID 25408131
3-(4-fluorophenyl)sulfonyl-N-(4-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)propanamide
CID 18573209
3-(benzenesulfonyl)-N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 40697651
4-(4-chlorophenyl)sulfonyl-N-(4,5-dichloro-3-methyl-1,3-benzothiazol-2-ylidene)butanamide
CID 25407651
3-(benzenesulfonyl)-N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)propanamide
CID 41001584

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide (CID 7153851) is 3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide is Cn1/c(=N/C(=O)CCS(=O)(=O)c2ccccc2)sc2ccc3ccccc3c21.
What is the InChIKey of 3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide?
The InChIKey is RLCKLZOWSZJYKQ-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H18N2O3S2/c1-23-20-17-10-6-5-7-15(17)11-12-18(20)27-21(23)22-19(24)13-14-28(25,26)16-8-3-2-4-9-16/h2-12H,13-14H2,1H3/b22-21-.
What are the key properties of 3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide?
3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide has a molecular weight of 410.52 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(1-methylbenzo[e][1,3]benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 7153851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).