methyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate

C20H26N2O3S — CID 163051847

IUPACmethyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate
SMILESCOC(=O)C=CC(C)C(C=CC1=CCC(c2csc(C(C)C)n2)=N1)OC
InChIInChI=1S/C20H26N2O3S/c1-13(2)20-22-17(12-26-20)16-9-7-15(21-16)8-10-18(24-4)14(3)6-11-19(23)25-5/h6-8,10-14,18H,9H2,1-5H3
InChIKeyGGTIUQUCNXPFEF-UHFFFAOYSA-N
MW374.51 g/mol
LogP4.28
Rot. Bonds8

About methyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate

methyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate (PubChem CID 163051847) has the molecular formula C20H26N2O3S and a molecular weight of 374.51 g/mol. Its IUPAC name is methyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate.

Molecular Properties

Compound Namemethyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate
PubChem CID163051847
Molecular FormulaC20H26N2O3S
Molecular Weight374.51 g/mol
Exact Mass374.17
IUPAC Namemethyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate
SMILESCOC(=O)C=CC(C)C(C=CC1=CCC(c2csc(C(C)C)n2)=N1)OC
InChIInChI=1S/C20H26N2O3S/c1-13(2)20-22-17(12-26-20)16-9-7-15(21-16)8-10-18(24-4)14(3)6-11-19(23)25-5/h6-8,10-14,18H,9H2,1-5H3
InChIKeyGGTIUQUCNXPFEF-UHFFFAOYSA-N
XLogP4.28
TPSA60.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.51
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]prop-2-enoate
CID 10891728
(E,3R,4S)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one
CID 11152306
(E,3S,4R)-4-methoxy-3-methyl-6-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hex-5-en-2-one
CID 11187226
methyl (2E,4R,5S,6Z)-3-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-5-tri(propan-2-yl)silyloxyhepta-2,6-dienoate
CID 11039040
methyl (2E,4R,5S,6E)-7-[2-(2-butan-2-yl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate
CID 10789078
methyl (2Z,6E)-3,5-dimethoxy-4-methyl-7-[2-[2-(2-methyloxiran-2-yl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate
CID 101040932
methyl (E,4R,5R)-5-(cyclopenten-1-yl)-5-methoxy-4-methylpent-2-enoate
CID 135071110
(2E,4R,5S,6E)-7-[2-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienamide
CID 23242186
methyl (2E,4R,5S,6E)-7-[2-(2-ethyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]-3,5-dimethoxy-4-methylhepta-2,6-dienoate
CID 10835304
methyl (2E,4R,5S,6E)-3,5-dimethoxy-4-methyl-7-[2-[(4S)-2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate
CID 10550272
methyl 3,5-dimethoxy-4-methyl-7-[2-(2-propan-2-yl-4,5-dihydro-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]hepta-2,6-dienoate
CID 85162472
methyl (4R,5S)-3,5-dimethoxy-4-methyl-7-[2-[(4R)-2-[(2S)-2-methyloxiran-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]hepta-2,6-dienoate
CID 162960499

Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate?
The IUPAC name of methyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate (CID 163051847) is methyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate.
What is the SMILES notation for methyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate?
The canonical SMILES for methyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate is COC(=O)C=CC(C)C(C=CC1=CCC(c2csc(C(C)C)n2)=N1)OC.
What is the InChIKey of methyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate?
The InChIKey is GGTIUQUCNXPFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S/c1-13(2)20-22-17(12-26-20)16-9-7-15(21-16)8-10-18(24-4)14(3)6-11-19(23)25-5/h6-8,10-14,18H,9H2,1-5H3.
What are the key properties of methyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate?
methyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate has a molecular weight of 374.51 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-4-methyl-7-[2-(2-propan-2-yl-1,3-thiazol-4-yl)-3H-pyrrol-5-yl]hepta-2,6-dienoate is sourced from PubChem (CID 163051847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).