3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one

C14H18N2OS — CID 22413494

IUPAC3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one
SMILESC=CCNCCCc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C14H18N2OS/c1-3-8-15-9-4-5-11-6-7-12-13(10-11)18-14(17)16(12)2/h3,6-7,10,15H,1,4-5,8-9H2,2H3
InChIKeyYHBOQDHOPBFOFA-UHFFFAOYSA-N
MW262.38 g/mol
LogP2.31
Rot. Bonds6

About 3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one

3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one (PubChem CID 22413494) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one
PubChem CID22413494
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one
SMILESC=CCNCCCc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C14H18N2OS/c1-3-8-15-9-4-5-11-6-7-12-13(10-11)18-14(17)16(12)2/h3,6-7,10,15H,1,4-5,8-9H2,2H3
InChIKeyYHBOQDHOPBFOFA-UHFFFAOYSA-N
XLogP2.31
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one?
The IUPAC name of 3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one (CID 22413494) is 3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one?
The canonical SMILES for 3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one is C=CCNCCCc1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of 3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one?
The InChIKey is YHBOQDHOPBFOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-3-8-15-9-4-5-11-6-7-12-13(10-11)18-14(17)16(12)2/h3,6-7,10,15H,1,4-5,8-9H2,2H3.
What are the key properties of 3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one?
3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one has a molecular weight of 262.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[3-(prop-2-enylamino)propyl]-1,3-benzothiazol-2-one is sourced from PubChem (CID 22413494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).