prop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate

C20H17F2N3O2S — CID 68752665

IUPACprop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3C(CF)CF)nc1C
InChIInChI=1S/C20H17F2N3O2S/c1-3-6-27-20(26)18-12(2)24-19(28-18)13-4-5-17-16(7-13)14(10-23)11-25(17)15(8-21)9-22/h3-5,7,11,15H,1,6,8-9H2,2H3
InChIKeyMJFHHHZCIAAACZ-UHFFFAOYSA-N
MW401.44 g/mol
LogP4.77
Rot. Bonds7

About prop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate

prop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 68752665) has the molecular formula C20H17F2N3O2S and a molecular weight of 401.44 g/mol. Its IUPAC name is prop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID68752665
Molecular FormulaC20H17F2N3O2S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Nameprop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3C(CF)CF)nc1C
InChIInChI=1S/C20H17F2N3O2S/c1-3-6-27-20(26)18-12(2)24-19(28-18)13-4-5-17-16(7-13)14(10-23)11-25(17)15(8-21)9-22/h3-5,7,11,15H,1,6,8-9H2,2H3
InChIKeyMJFHHHZCIAAACZ-UHFFFAOYSA-N
XLogP4.77
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-(3-Cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46853752
2-[3-Cyano-1-(2-methylpropyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896604
2-[3-Cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896703
2-(1-Benzyl-3-cyanoindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896707
2-[3-Cyano-1-(1-hydroxypropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896907
2-[3-Cyano-1-(1-fluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46896909
4-Methyl-2-[1-(2-methylpropyl)indol-5-yl]-1,3-thiazole-5-carboxylic acid
CID 46897184
2-(3-Chloro-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897186
2-[3-Cyano-1-(2-methylsulfonylethyl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897282
2-[1-(2-Acetamidoethyl)-3-cyanoindol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897376
2-(3-Cyano-2-methyl-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46897474
2-(3-Cyano-1-propan-2-ylindol-5-yl)-1,3-thiazole-5-carboxylic acid
CID 68751288

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of prop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 68752665) is prop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for prop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for prop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(-c2ccc3c(c2)c(C#N)cn3C(CF)CF)nc1C.
What is the InChIKey of prop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is MJFHHHZCIAAACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O2S/c1-3-6-27-20(26)18-12(2)24-19(28-18)13-4-5-17-16(7-13)14(10-23)11-25(17)15(8-21)9-22/h3-5,7,11,15H,1,6,8-9H2,2H3.
What are the key properties of prop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 401.44 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[3-cyano-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 68752665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).