ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate

C29H36N4O2S — CID 144559717

IUPACethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate
SMILESC/C=C(\C=C/C(C)CC)c1cc(Cn2nc(C(=O)OCC)cc2C)c2nc(N3CC=CCC3)sc2c1
InChIInChI=1S/C29H36N4O2S/c1-6-20(4)12-13-22(7-2)23-17-24(19-33-21(5)16-25(31-33)28(34)35-8-3)27-26(18-23)36-29(30-27)32-14-10-9-11-15-32/h7,9-10,12-13,16-18,20H,6,8,11,14-15,19H2,1-5H3/b13-12-,22-7+
InChIKeyOEFSOEWDFBKJSS-KOZJPQIWSA-N
MW504.70 g/mol
LogP6.80
Rot. Bonds9

About ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate

ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate (PubChem CID 144559717) has the molecular formula C29H36N4O2S and a molecular weight of 504.70 g/mol. Its IUPAC name is ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate
PubChem CID144559717
Molecular FormulaC29H36N4O2S
Molecular Weight504.70 g/mol
Exact Mass504.26
IUPAC Nameethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate
SMILESC/C=C(\C=C/C(C)CC)c1cc(Cn2nc(C(=O)OCC)cc2C)c2nc(N3CC=CCC3)sc2c1
InChIInChI=1S/C29H36N4O2S/c1-6-20(4)12-13-22(7-2)23-17-24(19-33-21(5)16-25(31-33)28(34)35-8-3)27-26(18-23)36-29(30-27)32-14-10-9-11-15-32/h7,9-10,12-13,16-18,20H,6,8,11,14-15,19H2,1-5H3/b13-12-,22-7+
InChIKeyOEFSOEWDFBKJSS-KOZJPQIWSA-N
XLogP6.80
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-methyl-1-[(2-pyrrolidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559744
ethyl 5-methyl-1-[(2-piperidin-1-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559789
ethyl 5-methyl-1-[(2-morpholin-4-yl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559713
ethyl 5-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)methyl]pyrazole-3-carboxylate
CID 144559590
ethyl 1-[(6-chloro-2-ethenyl-1,3-benzothiazol-4-yl)methyl]-5-methylpyrazole-3-carboxylate
CID 144559767
methyl 6-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-fluoro-1,3-benzothiazol-4-yl]methyl]pyridine-2-carboxylate
CID 144559669
ethyl 2-(azetidin-1-yl)-[1,3]thiazolo[4,5-b]pyridine-6-carboxylate
CID 138688419
ethyl 1-[(2-hydroxy-5-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxylate
CID 58832830
ethyl 5-methyl-1-[(1-methylpyrazol-3-yl)methyl]pyrazole-3-carboxylate
CID 90351376
(1,5-dimethylpyrazol-3-yl)-[4-(4-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16952260
ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 59625687
ethyl 5-methyl-1-[2-(2-methylpyrimidin-4-yl)ethyl]pyrazole-3-carboxylate
CID 118564360

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate (CID 144559717) is ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate is C/C=C(\C=C/C(C)CC)c1cc(Cn2nc(C(=O)OCC)cc2C)c2nc(N3CC=CCC3)sc2c1.
What is the InChIKey of ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate?
The InChIKey is OEFSOEWDFBKJSS-KOZJPQIWSA-N. The full InChI is InChI=1S/C29H36N4O2S/c1-6-20(4)12-13-22(7-2)23-17-24(19-33-21(5)16-25(31-33)28(34)35-8-3)27-26(18-23)36-29(30-27)32-14-10-9-11-15-32/h7,9-10,12-13,16-18,20H,6,8,11,14-15,19H2,1-5H3/b13-12-,22-7+.
What are the key properties of ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate?
ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate has a molecular weight of 504.70 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(3,6-dihydro-2H-pyridin-1-yl)-6-[(2E,4Z)-6-methylocta-2,4-dien-3-yl]-1,3-benzothiazol-4-yl]methyl]-5-methylpyrazole-3-carboxylate is sourced from PubChem (CID 144559717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).