4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol

C14H14N4O2S2 — CID 133428928

IUPAC4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol
SMILESCSc1nc2ncnc(NCCc3ccc(O)c(O)c3)c2s1
InChIInChI=1S/C14H14N4O2S2/c1-21-14-18-13-11(22-14)12(16-7-17-13)15-5-4-8-2-3-9(19)10(20)6-8/h2-3,6-7,19-20H,4-5H2,1H3,(H,15,16,17)
InChIKeyPZIFEUITTFTSJS-UHFFFAOYSA-N
MW334.43 g/mol
LogP2.87
Rot. Bonds5

About 4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol

4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol (PubChem CID 133428928) has the molecular formula C14H14N4O2S2 and a molecular weight of 334.43 g/mol. Its IUPAC name is 4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol
PubChem CID133428928
Molecular FormulaC14H14N4O2S2
Molecular Weight334.43 g/mol
Exact Mass334.06
IUPAC Name4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol
SMILESCSc1nc2ncnc(NCCc3ccc(O)c(O)c3)c2s1
InChIInChI=1S/C14H14N4O2S2/c1-21-14-18-13-11(22-14)12(16-7-17-13)15-5-4-8-2-3-9(19)10(20)6-8/h2-3,6-7,19-20H,4-5H2,1H3,(H,15,16,17)
InChIKeyPZIFEUITTFTSJS-UHFFFAOYSA-N
XLogP2.87
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-N-(2-methylsulfanylethyl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133391775
2,2-dimethyl-N-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]propanamide
CID 133326859
methyl 3-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoate
CID 133425064
N-(2-methylpropyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 156900793
N-[[4-(difluoromethyl)phenyl]methyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133474775
N-[2-(3,4-difluorophenoxy)ethyl]-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133291768
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 166238015
(2S)-2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]propanoic acid
CID 122049448
4-[2-[(5-methylquinazolin-4-yl)amino]ethyl]benzene-1,2-diol
CID 133349192
2-methyl-4-[2-(pteridin-4-ylamino)ethyl]phenol
CID 58174107
7-ethyl-2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 139355810
2-methylsulfanyl-N-(4-methylsulfonylbutan-2-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-amine
CID 133386861

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol (CID 133428928) is 4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol is CSc1nc2ncnc(NCCc3ccc(O)c(O)c3)c2s1.
What is the InChIKey of 4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol?
The InChIKey is PZIFEUITTFTSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S2/c1-21-14-18-13-11(22-14)12(16-7-17-13)15-5-4-8-2-3-9(19)10(20)6-8/h2-3,6-7,19-20H,4-5H2,1H3,(H,15,16,17).
What are the key properties of 4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol?
4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol has a molecular weight of 334.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylsulfanyl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]benzene-1,2-diol is sourced from PubChem (CID 133428928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).