4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid

C20H22ClN3O3S — CID 10093562

IUPAC4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1nc(CO)c(Cl)n1Cc1ccc(-c2nc(C)sc2C(=O)O)cc1
InChIInChI=1S/C20H22ClN3O3S/c1-3-4-5-16-23-15(11-25)19(21)24(16)10-13-6-8-14(9-7-13)17-18(20(26)27)28-12(2)22-17/h6-9,25H,3-5,10-11H2,1-2H3,(H,26,27)
InChIKeyCUKHMBMXNYJMMT-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.55
Rot. Bonds8

About 4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid

4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 10093562) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID10093562
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1nc(CO)c(Cl)n1Cc1ccc(-c2nc(C)sc2C(=O)O)cc1
InChIInChI=1S/C20H22ClN3O3S/c1-3-4-5-16-23-15(11-25)19(21)24(16)10-13-6-8-14(9-7-13)17-18(20(26)27)28-12(2)22-17/h6-9,25H,3-5,10-11H2,1-2H3,(H,26,27)
InChIKeyCUKHMBMXNYJMMT-UHFFFAOYSA-N
XLogP4.55
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid (CID 10093562) is 4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid is CCCCc1nc(CO)c(Cl)n1Cc1ccc(-c2nc(C)sc2C(=O)O)cc1.
What is the InChIKey of 4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CUKHMBMXNYJMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-3-4-5-16-23-15(11-25)19(21)24(16)10-13-6-8-14(9-7-13)17-18(20(26)27)28-12(2)22-17/h6-9,25H,3-5,10-11H2,1-2H3,(H,26,27).
What are the key properties of 4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid?
4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 419.93 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 10093562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).