cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate

C26H24FN3O3S — CID 67396796

IUPACcyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2sc(C(C(N)=O)c3c[nH]c4ccc(F)cc34)nc2C(=O)OCC2CC2)cc1C
InChIInChI=1S/C26H24FN3O3S/c1-13-3-6-16(9-14(13)2)23-22(26(32)33-12-15-4-5-15)30-25(34-23)21(24(28)31)19-11-29-20-8-7-17(27)10-18(19)20/h3,6-11,15,21,29H,4-5,12H2,1-2H3,(H2,28,31)
InChIKeyBNXNZGJFCYSBMS-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.23
Rot. Bonds7

About cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate

cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate (PubChem CID 67396796) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate
PubChem CID67396796
Molecular FormulaC26H24FN3O3S
Molecular Weight477.56 g/mol
Exact Mass477.15
IUPAC Namecyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate
SMILESCc1ccc(-c2sc(C(C(N)=O)c3c[nH]c4ccc(F)cc34)nc2C(=O)OCC2CC2)cc1C
InChIInChI=1S/C26H24FN3O3S/c1-13-3-6-16(9-14(13)2)23-22(26(32)33-12-15-4-5-15)30-25(34-23)21(24(28)31)19-11-29-20-8-7-17(27)10-18(19)20/h3,6-11,15,21,29H,4-5,12H2,1-2H3,(H2,28,31)
InChIKeyBNXNZGJFCYSBMS-UHFFFAOYSA-N
XLogP5.23
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate (CID 67396796) is cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate is Cc1ccc(-c2sc(C(C(N)=O)c3c[nH]c4ccc(F)cc34)nc2C(=O)OCC2CC2)cc1C.
What is the InChIKey of cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is BNXNZGJFCYSBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-13-3-6-16(9-14(13)2)23-22(26(32)33-12-15-4-5-15)30-25(34-23)21(24(28)31)19-11-29-20-8-7-17(27)10-18(19)20/h3,6-11,15,21,29H,4-5,12H2,1-2H3,(H2,28,31).
What are the key properties of cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate?
cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-5-(3,4-dimethylphenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67396796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).