[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate

C19H12F2N4O3S — CID 16525563

IUPAC[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1nc(-c2cc(F)ccc2F)cs1
InChIInChI=1S/C19H12F2N4O3S/c20-10-5-6-13(21)12(7-10)15-9-29-19(22-15)23-16(26)8-28-18(27)17-11-3-1-2-4-14(11)24-25-17/h1-7,9H,8H2,(H,24,25)(H,22,23,26)
InChIKeyLLEJOKMDURXZQT-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.76
Rot. Bonds5

About [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate

[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate (PubChem CID 16525563) has the molecular formula C19H12F2N4O3S and a molecular weight of 414.39 g/mol. Its IUPAC name is [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate.

Molecular Properties

Compound Name[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
PubChem CID16525563
Molecular FormulaC19H12F2N4O3S
Molecular Weight414.39 g/mol
Exact Mass414.06
IUPAC Name[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
SMILESO=C(COC(=O)c1n[nH]c2ccccc12)Nc1nc(-c2cc(F)ccc2F)cs1
InChIInChI=1S/C19H12F2N4O3S/c20-10-5-6-13(21)12(7-10)15-9-29-19(22-15)23-16(26)8-28-18(27)17-11-3-1-2-4-14(11)24-25-17/h1-7,9H,8H2,(H,24,25)(H,22,23,26)
InChIKeyLLEJOKMDURXZQT-UHFFFAOYSA-N
XLogP3.76
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The IUPAC name of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate (CID 16525563) is [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate.
What is the SMILES notation for [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The canonical SMILES for [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate is O=C(COC(=O)c1n[nH]c2ccccc12)Nc1nc(-c2cc(F)ccc2F)cs1.
What is the InChIKey of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
The InChIKey is LLEJOKMDURXZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N4O3S/c20-10-5-6-13(21)12(7-10)15-9-29-19(22-15)23-16(26)8-28-18(27)17-11-3-1-2-4-14(11)24-25-17/h1-7,9H,8H2,(H,24,25)(H,22,23,26).
What are the key properties of [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate?
[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate has a molecular weight of 414.39 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate is sourced from PubChem (CID 16525563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).