prop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate

C16H16N2O2S — CID 59114640

IUPACprop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate
SMILESC#CCOC(=O)Cc1ccccc1/N=c1\scc(C)n1C
InChIInChI=1S/C16H16N2O2S/c1-4-9-20-15(19)10-13-7-5-6-8-14(13)17-16-18(3)12(2)11-21-16/h1,5-8,11H,9-10H2,2-3H3/b17-16-
InChIKeyJANZOAVRRJGPDB-MSUUIHNZSA-N
MW300.38 g/mol
LogP2.35
Rot. Bonds4

About prop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate

prop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate (PubChem CID 59114640) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is prop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate.

Molecular Properties

Compound Nameprop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate
PubChem CID59114640
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Nameprop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate
SMILESC#CCOC(=O)Cc1ccccc1/N=c1\scc(C)n1C
InChIInChI=1S/C16H16N2O2S/c1-4-9-20-15(19)10-13-7-5-6-8-14(13)17-16-18(3)12(2)11-21-16/h1,5-8,11H,9-10H2,2-3H3/b17-16-
InChIKeyJANZOAVRRJGPDB-MSUUIHNZSA-N
XLogP2.35
TPSA43.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate?
The IUPAC name of prop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate (CID 59114640) is prop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate.
What is the SMILES notation for prop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate?
The canonical SMILES for prop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate is C#CCOC(=O)Cc1ccccc1/N=c1\scc(C)n1C.
What is the InChIKey of prop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate?
The InChIKey is JANZOAVRRJGPDB-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-4-9-20-15(19)10-13-7-5-6-8-14(13)17-16-18(3)12(2)11-21-16/h1,5-8,11H,9-10H2,2-3H3/b17-16-.
What are the key properties of prop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate?
prop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate has a molecular weight of 300.38 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-[2-[(3,4-dimethyl-1,3-thiazol-2-ylidene)amino]phenyl]acetate is sourced from PubChem (CID 59114640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).