1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

C24H28N2O2S2 — CID 70693975

IUPAC1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(C(C)C)c(C)c2)s1
InChIInChI=1S/C24H28N2O2S2/c1-5-16-9-19(13-26-11-18(12-26)24(27)28)29-22(16)23-25-10-21(30-23)17-6-7-20(14(2)3)15(4)8-17/h6-10,14,18H,5,11-13H2,1-4H3,(H,27,28)
InChIKeyXCCACOBCIHTRPK-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.05
Rot. Bonds7

About 1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 70693975) has the molecular formula C24H28N2O2S2 and a molecular weight of 440.63 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID70693975
Molecular FormulaC24H28N2O2S2
Molecular Weight440.63 g/mol
Exact Mass440.16
IUPAC Name1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(C(C)C)c(C)c2)s1
InChIInChI=1S/C24H28N2O2S2/c1-5-16-9-19(13-26-11-18(12-26)24(27)28)29-22(16)23-25-10-21(30-23)17-6-7-20(14(2)3)15(4)8-17/h6-10,14,18H,5,11-13H2,1-4H3,(H,27,28)
InChIKeyXCCACOBCIHTRPK-UHFFFAOYSA-N
XLogP6.05
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 70693975) is 1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(C(C)C)c(C)c2)s1.
What is the InChIKey of 1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is XCCACOBCIHTRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O2S2/c1-5-16-9-19(13-26-11-18(12-26)24(27)28)29-22(16)23-25-10-21(30-23)17-6-7-20(14(2)3)15(4)8-17/h6-10,14,18H,5,11-13H2,1-4H3,(H,27,28).
What are the key properties of 1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 440.63 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-[5-(3-methyl-4-propan-2-ylphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70693975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).