methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate

C19H15N3O2S — CID 178012957

IUPACmethyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cc(C#N)c3c(c2)cc2n3C3CC3CC2)s1
InChIInChI=1S/C19H15N3O2S/c1-24-19(23)16-9-21-18(25-16)12-4-11-6-14-3-2-10-7-15(10)22(14)17(11)13(5-12)8-20/h4-6,9-10,15H,2-3,7H2,1H3
InChIKeySTUJKGWGIOZDDZ-UHFFFAOYSA-N
MW349.42 g/mol
LogP3.93
Rot. Bonds2

About methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate

methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate (PubChem CID 178012957) has the molecular formula C19H15N3O2S and a molecular weight of 349.42 g/mol. Its IUPAC name is methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate
PubChem CID178012957
Molecular FormulaC19H15N3O2S
Molecular Weight349.42 g/mol
Exact Mass349.09
IUPAC Namemethyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cc(C#N)c3c(c2)cc2n3C3CC3CC2)s1
InChIInChI=1S/C19H15N3O2S/c1-24-19(23)16-9-21-18(25-16)12-4-11-6-14-3-2-10-7-15(10)22(14)17(11)13(5-12)8-20/h4-6,9-10,15H,2-3,7H2,1H3
InChIKeySTUJKGWGIOZDDZ-UHFFFAOYSA-N
XLogP3.93
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

methyl 2-(4-cyano-6-oxo-8,9-dihydro-7H-pyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylate
CID 178012927
2-[(4R)-6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl]-1,3-thiazole-5-carboxylic acid
CID 178012919
2-(6-cyano-4-methyl-3,4-dihydro-1H-[1,4]thiazino[4,3-a]indol-8-yl)-1,3-thiazole-5-carboxylic acid
CID 178012928
2-(9-cyano-1-methyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-7-yl)-1,3-thiazole-5-carboxylic acid
CID 178012976
2-(4-cyano-6,7-dihydropyrido[1,2-a]indol-2-yl)-1,3-thiazole-5-carboxylic acid
CID 178012840
methyl 2-(1-methyl-2,3-dihydroindol-5-yl)-1,3-thiazole-5-carboxylate
CID 80573858
2-(4-cyanonaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
CID 45257153
methyl 2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 57362704
methyl 2-(4-bromo-3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 80574021
2-(4-cyano-5,7,8-trifluoronaphthalen-2-yl)-1,3-thiazole-5-carboxylic acid
CID 45381838
methyl 2-[4-(difluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
CID 115524717
ethyl 2-(3-cyano-1-ethylindol-5-yl)-1,3-thiazole-5-carboxylate
CID 68753427

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate (CID 178012957) is methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(-c2cc(C#N)c3c(c2)cc2n3C3CC3CC2)s1.
What is the InChIKey of methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is STUJKGWGIOZDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S/c1-24-19(23)16-9-21-18(25-16)12-4-11-6-14-3-2-10-7-15(10)22(14)17(11)13(5-12)8-20/h4-6,9-10,15H,2-3,7H2,1H3.
What are the key properties of methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate?
methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 349.42 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-cyano-1-azatetracyclo[7.5.0.02,7.012,14]tetradeca-2,4,6,8-tetraen-5-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 178012957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).