methyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate

C21H17FN6O3S — CID 75489325

IUPACmethyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)sc1-c1ccc(F)cc1
InChIInChI=1S/C21H17FN6O3S/c1-31-20(30)17-18(14-7-9-15(22)10-8-14)32-21(24-17)25-19(29)16(28-12-23-26-27-28)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,24,25,29)/t16-/m0/s1
InChIKeyUDZAJUDVBFRWAF-INIZCTEOSA-N
MW452.47 g/mol
LogP3.14
Rot. Bonds7

About methyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate

methyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 75489325) has the molecular formula C21H17FN6O3S and a molecular weight of 452.47 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID75489325
Molecular FormulaC21H17FN6O3S
Molecular Weight452.47 g/mol
Exact Mass452.11
IUPAC Namemethyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)sc1-c1ccc(F)cc1
InChIInChI=1S/C21H17FN6O3S/c1-31-20(30)17-18(14-7-9-15(22)10-8-14)32-21(24-17)25-19(29)16(28-12-23-26-27-28)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,24,25,29)/t16-/m0/s1
InChIKeyUDZAJUDVBFRWAF-INIZCTEOSA-N
XLogP3.14
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate (CID 75489325) is methyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)sc1-c1ccc(F)cc1.
What is the InChIKey of methyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is UDZAJUDVBFRWAF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H17FN6O3S/c1-31-20(30)17-18(14-7-9-15(22)10-8-14)32-21(24-17)25-19(29)16(28-12-23-26-27-28)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,24,25,29)/t16-/m0/s1.
What are the key properties of methyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 75489325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).