6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C19H16N2OS2 — CID 35618593

IUPAC6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCc1ccsc1-c1nc(-c2cc3c4c(c2)CC(=O)N4CCC3)cs1
InChIInChI=1S/C19H16N2OS2/c1-11-4-6-23-18(11)19-20-15(10-24-19)13-7-12-3-2-5-21-16(22)9-14(8-13)17(12)21/h4,6-8,10H,2-3,5,9H2,1H3
InChIKeyDHNXRHQFLZXNFU-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.68
Rot. Bonds2

About 6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 35618593) has the molecular formula C19H16N2OS2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID35618593
Molecular FormulaC19H16N2OS2
Molecular Weight352.48 g/mol
Exact Mass352.07
IUPAC Name6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCc1ccsc1-c1nc(-c2cc3c4c(c2)CC(=O)N4CCC3)cs1
InChIInChI=1S/C19H16N2OS2/c1-11-4-6-23-18(11)19-20-15(10-24-19)13-7-12-3-2-5-21-16(22)9-14(8-13)17(12)21/h4,6-8,10H,2-3,5,9H2,1H3
InChIKeyDHNXRHQFLZXNFU-UHFFFAOYSA-N
XLogP4.68
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one 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 6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 35618593) is 6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is Cc1ccsc1-c1nc(-c2cc3c4c(c2)CC(=O)N4CCC3)cs1.
What is the InChIKey of 6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is DHNXRHQFLZXNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2OS2/c1-11-4-6-23-18(11)19-20-15(10-24-19)13-7-12-3-2-5-21-16(22)9-14(8-13)17(12)21/h4,6-8,10H,2-3,5,9H2,1H3.
What are the key properties of 6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 352.48 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 35618593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).