N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide

C14H16N2OS — CID 2151237

IUPACN-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESC=CCn1/c(=N/C(=O)CC)sc2cccc(C)c21
InChIInChI=1S/C14H16N2OS/c1-4-9-16-13-10(3)7-6-8-11(13)18-14(16)15-12(17)5-2/h4,6-8H,1,5,9H2,2-3H3/b15-14-
InChIKeyOTIUXAZDDBSDOB-PFONDFGASA-N
MW260.36 g/mol
LogP3.03
Rot. Bonds3

About N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide

N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 2151237) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound NameN-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID2151237
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC NameN-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESC=CCn1/c(=N/C(=O)CC)sc2cccc(C)c21
InChIInChI=1S/C14H16N2OS/c1-4-9-16-13-10(3)7-6-8-11(13)18-14(16)15-12(17)5-2/h4,6-8H,1,5,9H2,2-3H3/b15-14-
InChIKeyOTIUXAZDDBSDOB-PFONDFGASA-N
XLogP3.03
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide (CID 2151237) is N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide is C=CCn1/c(=N/C(=O)CC)sc2cccc(C)c21.
What is the InChIKey of N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is OTIUXAZDDBSDOB-PFONDFGASA-N. The full InChI is InChI=1S/C14H16N2OS/c1-4-9-16-13-10(3)7-6-8-11(13)18-14(16)15-12(17)5-2/h4,6-8H,1,5,9H2,2-3H3/b15-14-.
What are the key properties of N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide?
N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 260.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 2151237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).