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

C23H25FN2O3S2 — CID 70687729

IUPAC1-[[4-ethyl-5-[5-(3-fluoro-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)c(F)c2)s1
InChIInChI=1S/C23H25FN2O3S2/c1-4-14-7-17(12-26-10-16(11-26)23(27)28)30-21(14)22-25-9-20(31-22)15-5-6-19(18(24)8-15)29-13(2)3/h5-9,13,16H,4,10-12H2,1-3H3,(H,27,28)
InChIKeyUANMETQVLPLQQP-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.54
Rot. Bonds8

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

1-[[4-ethyl-5-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 70687729) has the molecular formula C23H25FN2O3S2 and a molecular weight of 460.60 g/mol. Its IUPAC name is 1-[[4-ethyl-5-[5-(3-fluoro-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-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID70687729
Molecular FormulaC23H25FN2O3S2
Molecular Weight460.60 g/mol
Exact Mass460.13
IUPAC Name1-[[4-ethyl-5-[5-(3-fluoro-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)c(F)c2)s1
InChIInChI=1S/C23H25FN2O3S2/c1-4-14-7-17(12-26-10-16(11-26)23(27)28)30-21(14)22-25-9-20(31-22)15-5-6-19(18(24)8-15)29-13(2)3/h5-9,13,16H,4,10-12H2,1-3H3,(H,27,28)
InChIKeyUANMETQVLPLQQP-UHFFFAOYSA-N
XLogP5.54
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.54
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-(3-fluoro-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-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid (CID 70687729) is 1-[[4-ethyl-5-[5-(3-fluoro-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-(3-fluoro-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-(3-fluoro-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)c(F)c2)s1.
What is the InChIKey of 1-[[4-ethyl-5-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is UANMETQVLPLQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O3S2/c1-4-14-7-17(12-26-10-16(11-26)23(27)28)30-21(14)22-25-9-20(31-22)15-5-6-19(18(24)8-15)29-13(2)3/h5-9,13,16H,4,10-12H2,1-3H3,(H,27,28).
What are the key properties of 1-[[4-ethyl-5-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[4-ethyl-5-[5-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 460.60 g/mol, XLogP of 5.54, 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-(3-fluoro-4-propan-2-yloxyphenyl)-1,3-thiazol-2-yl]thiophen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 70687729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).