fluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate

C16H16FN5O2S2 — CID 139312274

IUPACfluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(SCC(C)C)c(-n3cnnn3)c2)sc1C(=O)OF
InChIInChI=1S/C16H16FN5O2S2/c1-9(2)7-25-13-5-4-11(6-12(13)22-8-18-20-21-22)15-19-10(3)14(26-15)16(23)24-17/h4-6,8-9H,7H2,1-3H3
InChIKeyCRXCWXFSQDRWGZ-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.88
Rot. Bonds6

About fluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate

fluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate (PubChem CID 139312274) has the molecular formula C16H16FN5O2S2 and a molecular weight of 393.47 g/mol. Its IUPAC name is fluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namefluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate
PubChem CID139312274
Molecular FormulaC16H16FN5O2S2
Molecular Weight393.47 g/mol
Exact Mass393.07
IUPAC Namefluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(SCC(C)C)c(-n3cnnn3)c2)sc1C(=O)OF
InChIInChI=1S/C16H16FN5O2S2/c1-9(2)7-25-13-5-4-11(6-12(13)22-8-18-20-21-22)15-19-10(3)14(26-15)16(23)24-17/h4-6,8-9H,7H2,1-3H3
InChIKeyCRXCWXFSQDRWGZ-UHFFFAOYSA-N
XLogP3.88
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze fluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

ethyl 4-methyl-2-[4-propan-2-yloxy-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate
CID 118555064
2-[4-(2-fluorophenoxy)-3-(tetrazol-1-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 78322922
2-[4-cyclopentyloxy-3-(tetrazol-1-yl)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 78322615
[4-(tetrazol-1-yl)phenyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 27674834
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
phenyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 171477170
ethyl 2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 58567961
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824912
4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 94805015
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 9383883
2-[3-amino-4-(2-ethoxy-2-oxoethyl)sulfanylphenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 110823572
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410

Frequently Asked Questions

What is the IUPAC name of fluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of fluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate (CID 139312274) is fluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for fluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for fluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(SCC(C)C)c(-n3cnnn3)c2)sc1C(=O)OF.
What is the InChIKey of fluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate?
The InChIKey is CRXCWXFSQDRWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2S2/c1-9(2)7-25-13-5-4-11(6-12(13)22-8-18-20-21-22)15-19-10(3)14(26-15)16(23)24-17/h4-6,8-9H,7H2,1-3H3.
What are the key properties of fluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate?
fluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate has a molecular weight of 393.47 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 4-methyl-2-[4-(2-methylpropylsulfanyl)-3-(tetrazol-1-yl)phenyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 139312274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).