2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile

C17H14N4O2S2 — CID 43058226

IUPAC2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile
SMILESCc1csc(C(C#N)C(=O)Cn2cnc3sc4c(c3c2=O)CCC4)n1
InChIInChI=1S/C17H14N4O2S2/c1-9-7-24-15(20-9)11(5-18)12(22)6-21-8-19-16-14(17(21)23)10-3-2-4-13(10)25-16/h7-8,11H,2-4,6H2,1H3
InChIKeyGROCHZIWNOGXCI-UHFFFAOYSA-N
MW370.46 g/mol
LogP2.59
Rot. Bonds4

About 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile

2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile (PubChem CID 43058226) has the molecular formula C17H14N4O2S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile.

Molecular Properties

Compound Name2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile
PubChem CID43058226
Molecular FormulaC17H14N4O2S2
Molecular Weight370.46 g/mol
Exact Mass370.06
IUPAC Name2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile
SMILESCc1csc(C(C#N)C(=O)Cn2cnc3sc4c(c3c2=O)CCC4)n1
InChIInChI=1S/C17H14N4O2S2/c1-9-7-24-15(20-9)11(5-18)12(22)6-21-8-19-16-14(17(21)23)10-3-2-4-13(10)25-16/h7-8,11H,2-4,6H2,1H3
InChIKeyGROCHZIWNOGXCI-UHFFFAOYSA-N
XLogP2.59
TPSA88.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanenitrile
CID 43058214
11-(3,3-dimethyl-2-oxobutyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 7885794
methyl 2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetate
CID 773007
N-methyl-2-[[2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetyl]amino]acetamide
CID 8576927
N-(3-methyl-1,2-oxazol-5-yl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 38849625
N-(3-methylbutan-2-yl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 51196081
N-[(2R)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630089
N-[(2S)-3-methylbutan-2-yl]-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7630091
4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile
CID 78881863
3-[2-(1-adamantyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7875618
3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 39771081
N-butan-2-yl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195218

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile?
The IUPAC name of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile (CID 43058226) is 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile.
What is the SMILES notation for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile?
The canonical SMILES for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile is Cc1csc(C(C#N)C(=O)Cn2cnc3sc4c(c3c2=O)CCC4)n1.
What is the InChIKey of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile?
The InChIKey is GROCHZIWNOGXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S2/c1-9-7-24-15(20-9)11(5-18)12(22)6-21-8-19-16-14(17(21)23)10-3-2-4-13(10)25-16/h7-8,11H,2-4,6H2,1H3.
What are the key properties of 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile?
2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile has a molecular weight of 370.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)butanenitrile is sourced from PubChem (CID 43058226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).