4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C17H18N8O2S2 — CID 167158208

IUPAC4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCN1CC(Cn2ncc3c4sc(Cc5csc(CO)n5)nc4n(C)c3c2=O)=NN1
InChIInChI=1S/C17H18N8O2S2/c1-23-5-10(21-22-23)6-25-17(27)14-11(4-18-25)15-16(24(14)2)20-12(29-15)3-9-8-28-13(7-26)19-9/h4,8,22,26H,3,5-7H2,1-2H3
InChIKeyZHTJECRUSQYTRG-UHFFFAOYSA-N
MW430.52 g/mol
LogP0.69
Rot. Bonds5

About 4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 167158208) has the molecular formula C17H18N8O2S2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID167158208
Molecular FormulaC17H18N8O2S2
Molecular Weight430.52 g/mol
Exact Mass430.10
IUPAC Name4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCN1CC(Cn2ncc3c4sc(Cc5csc(CO)n5)nc4n(C)c3c2=O)=NN1
InChIInChI=1S/C17H18N8O2S2/c1-23-5-10(21-22-23)6-25-17(27)14-11(4-18-25)15-16(24(14)2)20-12(29-15)3-9-8-28-13(7-26)19-9/h4,8,22,26H,3,5-7H2,1-2H3
InChIKeyZHTJECRUSQYTRG-UHFFFAOYSA-N
XLogP0.69
TPSA113.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 167158208) is 4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is CN1CC(Cn2ncc3c4sc(Cc5csc(CO)n5)nc4n(C)c3c2=O)=NN1.
What is the InChIKey of 4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is ZHTJECRUSQYTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O2S2/c1-23-5-10(21-22-23)6-25-17(27)14-11(4-18-25)15-16(24(14)2)20-12(29-15)3-9-8-28-13(7-26)19-9/h4,8,22,26H,3,5-7H2,1-2H3.
What are the key properties of 4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 430.52 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(hydroxymethyl)-1,3-thiazol-4-yl]methyl]-7-methyl-10-[(3-methyl-2,4-dihydrotriazol-5-yl)methyl]-3-thia-5,7,10,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 167158208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).