N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide

C15H16N2OS — CID 7152831

IUPACN-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)CC)sc2cc(C)cc(C)c21
InChIInChI=1S/C15H16N2OS/c1-5-7-17-14-11(4)8-10(3)9-12(14)19-15(17)16-13(18)6-2/h1,8-9H,6-7H2,2-4H3/b16-15-
InChIKeyJHLLDXYIYIFCQT-NXVVXOECSA-N
MW272.37 g/mol
LogP2.79
Rot. Bonds2

About N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide

N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide (PubChem CID 7152831) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
PubChem CID7152831
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC NameN-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide
SMILESC#CCn1/c(=N/C(=O)CC)sc2cc(C)cc(C)c21
InChIInChI=1S/C15H16N2OS/c1-5-7-17-14-11(4)8-10(3)9-12(14)19-15(17)16-13(18)6-2/h1,8-9H,6-7H2,2-4H3/b16-15-
InChIKeyJHLLDXYIYIFCQT-NXVVXOECSA-N
XLogP2.79
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The IUPAC name of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide (CID 7152831) is N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide.
What is the SMILES notation for N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The canonical SMILES for N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide is C#CCn1/c(=N/C(=O)CC)sc2cc(C)cc(C)c21.
What is the InChIKey of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
The InChIKey is JHLLDXYIYIFCQT-NXVVXOECSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-5-7-17-14-11(4)8-10(3)9-12(14)19-15(17)16-13(18)6-2/h1,8-9H,6-7H2,2-4H3/b16-15-.
What are the key properties of N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide?
N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide has a molecular weight of 272.37 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)propanamide is sourced from PubChem (CID 7152831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).