methyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate

C16H17N3O3S — CID 944275

IUPACmethyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate
SMILESCOC(=O)/C=c1/sc2n(c1=O)CN(CCc1ccccc1)CN=2
InChIInChI=1S/C16H17N3O3S/c1-22-14(20)9-13-15(21)19-11-18(10-17-16(19)23-13)8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3/b13-9+
InChIKeyPZBNKKRKWIUKSM-UKTHLTGXSA-N
MW331.40 g/mol
LogP-0.04
Rot. Bonds4

About methyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate

methyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate (PubChem CID 944275) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is methyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate
PubChem CID944275
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Namemethyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate
SMILESCOC(=O)/C=c1/sc2n(c1=O)CN(CCc1ccccc1)CN=2
InChIInChI=1S/C16H17N3O3S/c1-22-14(20)9-13-15(21)19-11-18(10-17-16(19)23-13)8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3/b13-9+
InChIKeyPZBNKKRKWIUKSM-UKTHLTGXSA-N
XLogP-0.04
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate (CID 944275) is methyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate is COC(=O)/C=c1/sc2n(c1=O)CN(CCc1ccccc1)CN=2.
What is the InChIKey of methyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate?
The InChIKey is PZBNKKRKWIUKSM-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-22-14(20)9-13-15(21)19-11-18(10-17-16(19)23-13)8-7-12-5-3-2-4-6-12/h2-6,9H,7-8,10-11H2,1H3/b13-9+.
What are the key properties of methyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate?
methyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate has a molecular weight of 331.40 g/mol, XLogP of -0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[6-oxo-3-(2-phenylethyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-7-ylidene]acetate is sourced from PubChem (CID 944275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).