(10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C21H20N4OS2 — CID 9033531

IUPAC(10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1sc2nc3n(c(=O)c2c1C)CC/C3=C\c1cc(C)n(-c2nccs2)c1C
InChIInChI=1S/C21H20N4OS2/c1-11-9-16(13(3)25(11)21-22-6-8-27-21)10-15-5-7-24-18(15)23-19-17(20(24)26)12(2)14(4)28-19/h6,8-10H,5,7H2,1-4H3/b15-10+
InChIKeyMVNIDRFNJCCFOQ-XNTDXEJSSA-N
MW408.55 g/mol
LogP4.88
Rot. Bonds2

About (10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

(10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 9033531) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name(10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID9033531
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name(10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESCc1sc2nc3n(c(=O)c2c1C)CC/C3=C\c1cc(C)n(-c2nccs2)c1C
InChIInChI=1S/C21H20N4OS2/c1-11-9-16(13(3)25(11)21-22-6-8-27-21)10-15-5-7-24-18(15)23-19-17(20(24)26)12(2)14(4)28-19/h6,8-10H,5,7H2,1-4H3/b15-10+
InChIKeyMVNIDRFNJCCFOQ-XNTDXEJSSA-N
XLogP4.88
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one with MolForge

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Related Compounds

(10Z)-10-[(5-bromo-2-fluorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102372
(10Z)-10-[(3,4-dichlorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 7945477
(10Z)-10-[(2,6-dichlorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 7945483
10-[[4-(dimethylamino)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 71966996
(10Z)-10-[[2,4-bis(difluoromethoxy)phenyl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102338
3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 30995061
(10E)-10-[(3-ethoxy-4-propoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102363
(10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102347
1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]imidazolidine-2,4-dione
CID 9351353
(10Z)-10-[(3,4-difluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8814729
(10Z)-10-[(4-fluorophenyl)methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 6393734
(10E)-10-[[4-(dimethylamino)phenyl]methylidene]-5-methyl-4-phenyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 8684760

Frequently Asked Questions

What is the IUPAC name of (10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of (10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 9033531) is (10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for (10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for (10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is Cc1sc2nc3n(c(=O)c2c1C)CC/C3=C\c1cc(C)n(-c2nccs2)c1C.
What is the InChIKey of (10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is MVNIDRFNJCCFOQ-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-11-9-16(13(3)25(11)21-22-6-8-27-21)10-15-5-7-24-18(15)23-19-17(20(24)26)12(2)14(4)28-19/h6,8-10H,5,7H2,1-4H3/b15-10+.
What are the key properties of (10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
(10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 408.55 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-[[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 9033531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).