3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide

C20H21N3O3S — CID 135883410

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc2c1CCCC2
InChIInChI=1S/C20H21N3O3S/c24-19(22-17-10-5-7-14-6-1-2-8-15(14)17)12-13-21-20-16-9-3-4-11-18(16)27(25,26)23-20/h3-5,7,9-11H,1-2,6,8,12-13H2,(H,21,23)(H,22,24)
InChIKeyHOVKFNLTUGWQHZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.63
Rot. Bonds4

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide (PubChem CID 135883410) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
PubChem CID135883410
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc2c1CCCC2
InChIInChI=1S/C20H21N3O3S/c24-19(22-17-10-5-7-14-6-1-2-8-15(14)17)12-13-21-20-16-9-3-4-11-18(16)27(25,26)23-20/h3-5,7,9-11H,1-2,6,8,12-13H2,(H,21,23)(H,22,24)
InChIKeyHOVKFNLTUGWQHZ-UHFFFAOYSA-N
XLogP2.63
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide (CID 135883410) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)Nc1cccc2c1CCCC2.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide?
The InChIKey is HOVKFNLTUGWQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c24-19(22-17-10-5-7-14-6-1-2-8-15(14)17)12-13-21-20-16-9-3-4-11-18(16)27(25,26)23-20/h3-5,7,9-11H,1-2,6,8,12-13H2,(H,21,23)(H,22,24).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide has a molecular weight of 383.47 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide is sourced from PubChem (CID 135883410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).