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

C23H26N2O3S2 — CID 70687728

IUPAC1-[[4-ethyl-5-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)cc2)s1
InChIInChI=1S/C23H26N2O3S2/c1-4-15-9-19(13-25-11-17(12-25)23(26)27)29-21(15)22-24-10-20(30-22)16-5-7-18(8-6-16)28-14(2)3/h5-10,14,17H,4,11-13H2,1-3H3,(H,26,27)
InChIKeyISWMRJKYFBBRCA-UHFFFAOYSA-N
MW442.61 g/mol
LogP5.40
Rot. Bonds8

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

1-[[4-ethyl-5-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 70687728) has the molecular formula C23H26N2O3S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-ethyl-5-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID70687728
Molecular FormulaC23H26N2O3S2
Molecular Weight442.61 g/mol
Exact Mass442.14
IUPAC Name1-[[4-ethyl-5-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)cc2)s1
InChIInChI=1S/C23H26N2O3S2/c1-4-15-9-19(13-25-11-17(12-25)23(26)27)29-21(15)22-24-10-20(30-22)16-5-7-18(8-6-16)28-14(2)3/h5-10,14,17H,4,11-13H2,1-3H3,(H,26,27)
InChIKeyISWMRJKYFBBRCA-UHFFFAOYSA-N
XLogP5.40
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-ethyl-5-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-ethyl-5-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 70687728) is 1-[[4-ethyl-5-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-ethyl-5-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-ethyl-5-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is CCc1cc(CN2CC(C(=O)O)C2)sc1-c1ncc(-c2ccc(OC(C)C)cc2)s1.
What is the InChIKey of 1-[[4-ethyl-5-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is ISWMRJKYFBBRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S2/c1-4-15-9-19(13-25-11-17(12-25)23(26)27)29-21(15)22-24-10-20(30-22)16-5-7-18(8-6-16)28-14(2)3/h5-10,14,17H,4,11-13H2,1-3H3,(H,26,27).
What are the key properties of 1-[[4-ethyl-5-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-ethyl-5-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 442.61 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-ethyl-5-[5-(4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70687728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).