10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

C20H17N3O2S2 — CID 100578341

IUPAC10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
SMILESCc1nc(/C=C2/SCCN2C(=O)c2cn3c4c(cccc4c2=O)CC3)cs1
InChIInChI=1S/C20H17N3O2S2/c1-12-21-14(11-27-12)9-17-23(7-8-26-17)20(25)16-10-22-6-5-13-3-2-4-15(18(13)22)19(16)24/h2-4,9-11H,5-8H2,1H3/b17-9+
InChIKeyHWEGFQJYRZKDRE-RQZCQDPDSA-N
MW395.51 g/mol
LogP3.51
Rot. Bonds2

About 10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one (PubChem CID 100578341) has the molecular formula C20H17N3O2S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one.

Molecular Properties

Compound Name10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
PubChem CID100578341
Molecular FormulaC20H17N3O2S2
Molecular Weight395.51 g/mol
Exact Mass395.08
IUPAC Name10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
SMILESCc1nc(/C=C2/SCCN2C(=O)c2cn3c4c(cccc4c2=O)CC3)cs1
InChIInChI=1S/C20H17N3O2S2/c1-12-21-14(11-27-12)9-17-23(7-8-26-17)20(25)16-10-22-6-5-13-3-2-4-15(18(13)22)19(16)24/h2-4,9-11H,5-8H2,1H3/b17-9+
InChIKeyHWEGFQJYRZKDRE-RQZCQDPDSA-N
XLogP3.51
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The IUPAC name of 10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one (CID 100578341) is 10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one.
What is the SMILES notation for 10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The canonical SMILES for 10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one is Cc1nc(/C=C2/SCCN2C(=O)c2cn3c4c(cccc4c2=O)CC3)cs1.
What is the InChIKey of 10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The InChIKey is HWEGFQJYRZKDRE-RQZCQDPDSA-N. The full InChI is InChI=1S/C20H17N3O2S2/c1-12-21-14(11-27-12)9-17-23(7-8-26-17)20(25)16-10-22-6-5-13-3-2-4-15(18(13)22)19(16)24/h2-4,9-11H,5-8H2,1H3/b17-9+.
What are the key properties of 10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one has a molecular weight of 395.51 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(2E)-2-[(2-methyl-1,3-thiazol-4-yl)methylidene]-1,3-thiazolidine-3-carbonyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one is sourced from PubChem (CID 100578341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).