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

C18H16FN3O3S — CID 67395347

IUPACcyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate
SMILESNC(=O)C(c1nc(C(=O)OCC2CC2)cs1)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C18H16FN3O3S/c19-10-3-4-13-11(5-10)12(6-21-13)15(16(20)23)17-22-14(8-26-17)18(24)25-7-9-1-2-9/h3-6,8-9,15,21H,1-2,7H2,(H2,20,23)
InChIKeyQSQQXJGOSAWZAH-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.95
Rot. Bonds6

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

cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate (PubChem CID 67395347) has the molecular formula C18H16FN3O3S and a molecular weight of 373.41 g/mol. Its IUPAC name is cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate
PubChem CID67395347
Molecular FormulaC18H16FN3O3S
Molecular Weight373.41 g/mol
Exact Mass373.09
IUPAC Namecyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate
SMILESNC(=O)C(c1nc(C(=O)OCC2CC2)cs1)c1c[nH]c2ccc(F)cc12
InChIInChI=1S/C18H16FN3O3S/c19-10-3-4-13-11(5-10)12(6-21-13)15(16(20)23)17-22-14(8-26-17)18(24)25-7-9-1-2-9/h3-6,8-9,15,21H,1-2,7H2,(H2,20,23)
InChIKeyQSQQXJGOSAWZAH-UHFFFAOYSA-N
XLogP2.95
TPSA98.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.95
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]-1,3-thiazole-4-carboxylate?
The IUPAC name of cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate (CID 67395347) is cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate is NC(=O)C(c1nc(C(=O)OCC2CC2)cs1)c1c[nH]c2ccc(F)cc12.
What is the InChIKey of cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate?
The InChIKey is QSQQXJGOSAWZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3S/c19-10-3-4-13-11(5-10)12(6-21-13)15(16(20)23)17-22-14(8-26-17)18(24)25-7-9-1-2-9/h3-6,8-9,15,21H,1-2,7H2,(H2,20,23).
What are the key properties of cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate?
cyclopropylmethyl 2-[2-amino-1-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-1,3-thiazole-4-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 2.95, 6 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]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 67395347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).