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

C19H19F2N3O2S — CID 70217301

IUPACprop-2-enyl 2-[3-amino-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(-c2ccc3c(c2)c(N)cn3C(CF)CF)nc1C
InChIInChI=1S/C19H19F2N3O2S/c1-3-6-26-19(25)17-11(2)23-18(27-17)12-4-5-16-14(7-12)15(22)10-24(16)13(8-20)9-21/h3-5,7,10,13H,1,6,8-9,22H2,2H3
InChIKeyLKHCKTYQGCYBKT-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.48
Rot. Bonds7

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

prop-2-enyl 2-[3-amino-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 70217301) has the molecular formula C19H19F2N3O2S and a molecular weight of 391.44 g/mol. Its IUPAC name is prop-2-enyl 2-[3-amino-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-[3-amino-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID70217301
Molecular FormulaC19H19F2N3O2S
Molecular Weight391.44 g/mol
Exact Mass391.12
IUPAC Nameprop-2-enyl 2-[3-amino-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESC=CCOC(=O)c1sc(-c2ccc3c(c2)c(N)cn3C(CF)CF)nc1C
InChIInChI=1S/C19H19F2N3O2S/c1-3-6-26-19(25)17-11(2)23-18(27-17)12-4-5-16-14(7-12)15(22)10-24(16)13(8-20)9-21/h3-5,7,10,13H,1,6,8-9,22H2,2H3
InChIKeyLKHCKTYQGCYBKT-UHFFFAOYSA-N
XLogP4.48
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[3-amino-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-amino-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 70217301) is prop-2-enyl 2-[3-amino-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-amino-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-amino-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is C=CCOC(=O)c1sc(-c2ccc3c(c2)c(N)cn3C(CF)CF)nc1C.
What is the InChIKey of prop-2-enyl 2-[3-amino-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is LKHCKTYQGCYBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O2S/c1-3-6-26-19(25)17-11(2)23-18(27-17)12-4-5-16-14(7-12)15(22)10-24(16)13(8-20)9-21/h3-5,7,10,13H,1,6,8-9,22H2,2H3.
What are the key properties of prop-2-enyl 2-[3-amino-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate?
prop-2-enyl 2-[3-amino-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 391.44 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[3-amino-1-(1,3-difluoropropan-2-yl)indol-5-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 70217301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).