3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide

C19H21N3O4S — CID 135995514

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccccc1CCNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H21N3O4S/c1-26-16-8-4-2-6-14(16)10-12-20-18(23)11-13-21-19-15-7-3-5-9-17(15)27(24,25)22-19/h2-9H,10-13H2,1H3,(H,20,23)(H,21,22)
InChIKeyUMPXDHVDOGIUGX-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.48
Rot. Bonds7

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide (PubChem CID 135995514) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
PubChem CID135995514
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccccc1CCNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C19H21N3O4S/c1-26-16-8-4-2-6-14(16)10-12-20-18(23)11-13-21-19-15-7-3-5-9-17(15)27(24,25)22-19/h2-9H,10-13H2,1H3,(H,20,23)(H,21,22)
InChIKeyUMPXDHVDOGIUGX-UHFFFAOYSA-N
XLogP1.48
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylpropanamide
CID 135549192
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 135585131
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 135673913
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
N-(2-benzylsulfanylethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135703429
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-2-methylpropanamide
CID 137258089
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide
CID 137050012
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 135625180
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 137303654
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylbutyl)propanamide
CID 137266025

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide (CID 135995514) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide is COc1ccccc1CCNC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide?
The InChIKey is UMPXDHVDOGIUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-26-16-8-4-2-6-14(16)10-12-20-18(23)11-13-21-19-15-7-3-5-9-17(15)27(24,25)22-19/h2-9H,10-13H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide has a molecular weight of 387.46 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 135995514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).