4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid

C16H19NO2S2 — CID 94805015

IUPAC4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(CSCC(C)C)cc2)sc1C(=O)O
InChIInChI=1S/C16H19NO2S2/c1-10(2)8-20-9-12-4-6-13(7-5-12)15-17-11(3)14(21-15)16(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyKUWRBCZDDCQKSV-UHFFFAOYSA-N
MW321.47 g/mol
LogP4.71
Rot. Bonds6

About 4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 94805015) has the molecular formula C16H19NO2S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
PubChem CID94805015
Molecular FormulaC16H19NO2S2
Molecular Weight321.47 g/mol
Exact Mass321.09
IUPAC Name4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(-c2ccc(CSCC(C)C)cc2)sc1C(=O)O
InChIInChI=1S/C16H19NO2S2/c1-10(2)8-20-9-12-4-6-13(7-5-12)15-17-11(3)14(21-15)16(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19)
InChIKeyKUWRBCZDDCQKSV-UHFFFAOYSA-N
XLogP4.71
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 79018828
2-[4-(dimethylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19965147
4-methyl-2-(3-methyl-4-propan-2-ylsulfanylphenyl)-1,3-thiazole-5-carboxylic acid
CID 139312258
4-methyl-2-[4-(piperidin-1-ylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 39161115
2-[3-carboxy-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 46849410
2-[4-(2,2-dimethylpropanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39163891
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
4-methyl-2-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 10689117
4-methyl-2-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 39161075
4-methyl-2-[4-[(2,3,6-trimethylphenoxy)methyl]phenyl]-1,3-thiazole-5-carboxylic acid
CID 4980616
2-(3-chloro-4-methylphenyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 106817940
2-[4-(butanoylamino)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39163885

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid (CID 94805015) is 4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(-c2ccc(CSCC(C)C)cc2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is KUWRBCZDDCQKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S2/c1-10(2)8-20-9-12-4-6-13(7-5-12)15-17-11(3)14(21-15)16(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 321.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-(2-methylpropylsulfanylmethyl)phenyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 94805015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).