7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

C14H17N3O4S — CID 1234026

IUPAC7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(N2CN=C3SC(CO)(CO)C(=O)N3C2)cc1
InChIInChI=1S/C14H17N3O4S/c1-21-11-4-2-10(3-5-11)16-8-15-13-17(9-16)12(20)14(6-18,7-19)22-13/h2-5,18-19H,6-9H2,1H3
InChIKeyPNDQUQUCZUGHAB-UHFFFAOYSA-N
MW323.37 g/mol
LogP0.09
Rot. Bonds4

About 7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one

7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (PubChem CID 1234026) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is 7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
PubChem CID1234026
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one
SMILESCOc1ccc(N2CN=C3SC(CO)(CO)C(=O)N3C2)cc1
InChIInChI=1S/C14H17N3O4S/c1-21-11-4-2-10(3-5-11)16-8-15-13-17(9-16)12(20)14(6-18,7-19)22-13/h2-5,18-19H,6-9H2,1H3
InChIKeyPNDQUQUCZUGHAB-UHFFFAOYSA-N
XLogP0.09
TPSA85.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one (CID 1234026) is 7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is COc1ccc(N2CN=C3SC(CO)(CO)C(=O)N3C2)cc1.
What is the InChIKey of 7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
The InChIKey is PNDQUQUCZUGHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-21-11-4-2-10(3-5-11)16-8-15-13-17(9-16)12(20)14(6-18,7-19)22-13/h2-5,18-19H,6-9H2,1H3.
What are the key properties of 7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one?
7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one has a molecular weight of 323.37 g/mol, XLogP of 0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis(hydroxymethyl)-3-(4-methoxyphenyl)-2,4-dihydro-[1,3]thiazolo[3,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 1234026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).