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

C20H15FN6O3S — CID 71827933

IUPACmethyl 5-(4-fluorophenyl)-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)[C@H](c2ccccc2)n2cnnn2)sc1-c1ccc(F)cc1
InChIInChI=1S/C20H15FN6O3S/c1-30-19(29)15-17(13-7-9-14(21)10-8-13)31-20(23-15)24-18(28)16(27-11-22-25-26-27)12-5-3-2-4-6-12/h2-11,16H,1H3,(H,23,24,28)/t16-/m0/s1
InChIKeyJBPIEYIJBQGWCB-INIZCTEOSA-N
MW438.44 g/mol
LogP2.95
Rot. Bonds6

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

methyl 5-(4-fluorophenyl)-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 71827933) has the molecular formula C20H15FN6O3S and a molecular weight of 438.44 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID71827933
Molecular FormulaC20H15FN6O3S
Molecular Weight438.44 g/mol
Exact Mass438.09
IUPAC Namemethyl 5-(4-fluorophenyl)-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)[C@H](c2ccccc2)n2cnnn2)sc1-c1ccc(F)cc1
InChIInChI=1S/C20H15FN6O3S/c1-30-19(29)15-17(13-7-9-14(21)10-8-13)31-20(23-15)24-18(28)16(27-11-22-25-26-27)12-5-3-2-4-6-12/h2-11,16H,1H3,(H,23,24,28)/t16-/m0/s1
InChIKeyJBPIEYIJBQGWCB-INIZCTEOSA-N
XLogP2.95
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate (CID 71827933) is methyl 5-(4-fluorophenyl)-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)[C@H](c2ccccc2)n2cnnn2)sc1-c1ccc(F)cc1.
What is the InChIKey of methyl 5-(4-fluorophenyl)-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is JBPIEYIJBQGWCB-INIZCTEOSA-N. The full InChI is InChI=1S/C20H15FN6O3S/c1-30-19(29)15-17(13-7-9-14(21)10-8-13)31-20(23-15)24-18(28)16(27-11-22-25-26-27)12-5-3-2-4-6-12/h2-11,16H,1H3,(H,23,24,28)/t16-/m0/s1.
What are the key properties of methyl 5-(4-fluorophenyl)-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-(4-fluorophenyl)-2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 438.44 g/mol, XLogP of 2.95, 6 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)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71827933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).