3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide

C17H19N3O3S2 — CID 135711356

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
SMILESCc1ccsc1CN(C)C(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H19N3O3S2/c1-12-8-10-24-14(12)11-20(2)16(21)7-9-18-17-13-5-3-4-6-15(13)25(22,23)19-17/h3-6,8,10H,7,9,11H2,1-2H3,(H,18,19)
InChIKeyXCKNUTUTLNFMGH-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.14
Rot. Bonds5

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide (PubChem CID 135711356) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
PubChem CID135711356
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide
SMILESCc1ccsc1CN(C)C(=O)CC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C17H19N3O3S2/c1-12-8-10-24-14(12)11-20(2)16(21)7-9-18-17-13-5-3-4-6-15(13)25(22,23)19-17/h3-6,8,10H,7,9,11H2,1-2H3,(H,18,19)
InChIKeyXCKNUTUTLNFMGH-UHFFFAOYSA-N
XLogP2.14
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide (CID 135711356) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide is Cc1ccsc1CN(C)C(=O)CC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide?
The InChIKey is XCKNUTUTLNFMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-12-8-10-24-14(12)11-20(2)16(21)7-9-18-17-13-5-3-4-6-15(13)25(22,23)19-17/h3-6,8,10H,7,9,11H2,1-2H3,(H,18,19).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide has a molecular weight of 377.49 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 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-methyl-N-[(3-methylthiophen-2-yl)methyl]propanamide is sourced from PubChem (CID 135711356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).