5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C16H17N3OS3 — CID 60562248

IUPAC5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(C)c1nc(Cc2nc3sc4c(c3c(=O)[nH]2)CCCS4)cs1
InChIInChI=1S/C16H17N3OS3/c1-8(2)14-17-9(7-22-14)6-11-18-13(20)12-10-4-3-5-21-16(10)23-15(12)19-11/h7-8H,3-6H2,1-2H3,(H,18,19,20)
InChIKeyZTLFGYKNORBTKA-UHFFFAOYSA-N
MW363.53 g/mol
LogP4.19
Rot. Bonds3

About 5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 60562248) has the molecular formula C16H17N3OS3 and a molecular weight of 363.53 g/mol. Its IUPAC name is 5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID60562248
Molecular FormulaC16H17N3OS3
Molecular Weight363.53 g/mol
Exact Mass363.05
IUPAC Name5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCC(C)c1nc(Cc2nc3sc4c(c3c(=O)[nH]2)CCCS4)cs1
InChIInChI=1S/C16H17N3OS3/c1-8(2)14-17-9(7-22-14)6-11-18-13(20)12-10-4-3-5-21-16(10)23-15(12)19-11/h7-8H,3-6H2,1-2H3,(H,18,19,20)
InChIKeyZTLFGYKNORBTKA-UHFFFAOYSA-N
XLogP4.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 60562248) is 5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CC(C)c1nc(Cc2nc3sc4c(c3c(=O)[nH]2)CCCS4)cs1.
What is the InChIKey of 5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is ZTLFGYKNORBTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS3/c1-8(2)14-17-9(7-22-14)6-11-18-13(20)12-10-4-3-5-21-16(10)23-15(12)19-11/h7-8H,3-6H2,1-2H3,(H,18,19,20).
What are the key properties of 5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 363.53 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-8,10-dithia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 60562248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).