11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C14H11N5O2S — CID 59507221

IUPAC11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1ncsc1CCN1C(=O)c2cnc3[nH]ncc3c2C1=O
InChIInChI=1S/C14H11N5O2S/c1-7-10(22-6-16-7)2-3-19-13(20)9-4-15-12-8(5-17-18-12)11(9)14(19)21/h4-6H,2-3H2,1H3,(H,15,17,18)
InChIKeyJBBJVCLAYZKTTD-UHFFFAOYSA-N
MW313.34 g/mol
LogP1.56
Rot. Bonds3

About 11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 59507221) has the molecular formula C14H11N5O2S and a molecular weight of 313.34 g/mol. Its IUPAC name is 11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID59507221
Molecular FormulaC14H11N5O2S
Molecular Weight313.34 g/mol
Exact Mass313.06
IUPAC Name11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1ncsc1CCN1C(=O)c2cnc3[nH]ncc3c2C1=O
InChIInChI=1S/C14H11N5O2S/c1-7-10(22-6-16-7)2-3-19-13(20)9-4-15-12-8(5-17-18-12)11(9)14(19)21/h4-6H,2-3H2,1H3,(H,15,17,18)
InChIKeyJBBJVCLAYZKTTD-UHFFFAOYSA-N
XLogP1.56
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 59507221) is 11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is Cc1ncsc1CCN1C(=O)c2cnc3[nH]ncc3c2C1=O.
What is the InChIKey of 11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is JBBJVCLAYZKTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O2S/c1-7-10(22-6-16-7)2-3-19-13(20)9-4-15-12-8(5-17-18-12)11(9)14(19)21/h4-6H,2-3H2,1H3,(H,15,17,18).
What are the key properties of 11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 313.34 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 59507221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).