[2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate

C19H14N2O3S — CID 68620232

IUPAC[2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate
SMILESCc1ccc(-c2ccc(-c3nc(C)c(OC(=O)O)s3)cc2C#N)cc1
InChIInChI=1S/C19H14N2O3S/c1-11-3-5-13(6-4-11)16-8-7-14(9-15(16)10-20)17-21-12(2)18(25-17)24-19(22)23/h3-9H,1-2H3,(H,22,23)
InChIKeyQLOYFBSSIQBRFH-UHFFFAOYSA-N
MW350.40 g/mol
LogP5.02
Rot. Bonds3

About [2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate

[2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate (PubChem CID 68620232) has the molecular formula C19H14N2O3S and a molecular weight of 350.40 g/mol. Its IUPAC name is [2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate
PubChem CID68620232
Molecular FormulaC19H14N2O3S
Molecular Weight350.40 g/mol
Exact Mass350.07
IUPAC Name[2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate
SMILESCc1ccc(-c2ccc(-c3nc(C)c(OC(=O)O)s3)cc2C#N)cc1
InChIInChI=1S/C19H14N2O3S/c1-11-3-5-13(6-4-11)16-8-7-14(9-15(16)10-20)17-21-12(2)18(25-17)24-19(22)23/h3-9H,1-2H3,(H,22,23)
InChIKeyQLOYFBSSIQBRFH-UHFFFAOYSA-N
XLogP5.02
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.40
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-cyano-5-deuterio-4-[4-(trifluoromethoxy)phenyl]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 77107454
2-(4-methoxyphenyl)-5-(5-methyl-1,3-thiazol-2-yl)benzonitrile
CID 70842869
2-(4-cyano-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 45381834
2-[3-cyano-4-(trifluoromethylsulfonyloxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 151263613
2-(3-cyano-4-propan-2-ylsulfonylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 123411379
[2-(2-methoxy-4-methylphenyl)-4-methyl-1,3-thiazol-5-yl] carbamate
CID 175068424
phenyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 171477170
methyl 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 67479596
ethyl 2-(3-cyano-4-propoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 169437678
2-(4-cyano-8-fluoro-7-hydroxynaphthalen-2-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 45381924
2-(3-cyano-1-propan-2-ylindol-5-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46853752
ethyl 2-(7-cyano-1-benzothiophen-5-yl)-4-methyl-1,3-thiazole-5-carboxylate
CID 67236238

Frequently Asked Questions

What is the IUPAC name of [2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate?
The IUPAC name of [2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate (CID 68620232) is [2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate.
What is the SMILES notation for [2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate?
The canonical SMILES for [2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate is Cc1ccc(-c2ccc(-c3nc(C)c(OC(=O)O)s3)cc2C#N)cc1.
What is the InChIKey of [2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate?
The InChIKey is QLOYFBSSIQBRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3S/c1-11-3-5-13(6-4-11)16-8-7-14(9-15(16)10-20)17-21-12(2)18(25-17)24-19(22)23/h3-9H,1-2H3,(H,22,23).
What are the key properties of [2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate?
[2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate has a molecular weight of 350.40 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-cyano-4-(4-methylphenyl)phenyl]-4-methyl-1,3-thiazol-5-yl] hydrogen carbonate is sourced from PubChem (CID 68620232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).