2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C21H13F2N3O2S — CID 46896703

IUPAC2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3Cc2ccc(F)cc2F)sc1C(=O)O
InChIInChI=1S/C21H13F2N3O2S/c1-11-19(21(27)28)29-20(25-11)12-3-5-18-16(6-12)14(8-24)10-26(18)9-13-2-4-15(22)7-17(13)23/h2-7,10H,9H2,1H3,(H,27,28)
InChIKeyRTKQEVWLRIVNAC-UHFFFAOYSA-N
MW409.42 g/mol
LogP4.97
Rot. Bonds4

About 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46896703) has the molecular formula C21H13F2N3O2S and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID46896703
Molecular FormulaC21H13F2N3O2S
Molecular Weight409.42 g/mol
Exact Mass409.07
IUPAC Name2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc3c(c2)c(C#N)cn3Cc2ccc(F)cc2F)sc1C(=O)O
InChIInChI=1S/C21H13F2N3O2S/c1-11-19(21(27)28)29-20(25-11)12-3-5-18-16(6-12)14(8-24)10-26(18)9-13-2-4-15(22)7-17(13)23/h2-7,10H,9H2,1H3,(H,27,28)
InChIKeyRTKQEVWLRIVNAC-UHFFFAOYSA-N
XLogP4.97
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 46896703) is 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc3c(c2)c(C#N)cn3Cc2ccc(F)cc2F)sc1C(=O)O.
What is the InChIKey of 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is RTKQEVWLRIVNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F2N3O2S/c1-11-19(21(27)28)29-20(25-11)12-3-5-18-16(6-12)14(8-24)10-26(18)9-13-2-4-15(22)7-17(13)23/h2-7,10H,9H2,1H3,(H,27,28).
What are the key properties of 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 409.42 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-1-[(2,4-difluorophenyl)methyl]indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46896703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).