3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid

C27H23N3O3S2 — CID 10278715

IUPAC3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1
InChIInChI=1S/C27H23N3O3S2/c31-25(32)13-10-21-16-30(29-26(21)24-7-4-14-34-24)15-19-8-11-23(12-9-19)33-17-22-18-35-27(28-22)20-5-2-1-3-6-20/h1-9,11-12,14,16,18H,10,13,15,17H2,(H,31,32)
InChIKeyFVHURJBANSTXLJ-UHFFFAOYSA-N
MW501.63 g/mol
LogP6.38
Rot. Bonds10

About 3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid

3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid (PubChem CID 10278715) has the molecular formula C27H23N3O3S2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid
PubChem CID10278715
Molecular FormulaC27H23N3O3S2
Molecular Weight501.63 g/mol
Exact Mass501.12
IUPAC Name3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1
InChIInChI=1S/C27H23N3O3S2/c31-25(32)13-10-21-16-30(29-26(21)24-7-4-14-34-24)15-19-8-11-23(12-9-19)33-17-22-18-35-27(28-22)20-5-2-1-3-6-20/h1-9,11-12,14,16,18H,10,13,15,17H2,(H,31,32)
InChIKeyFVHURJBANSTXLJ-UHFFFAOYSA-N
XLogP6.38
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid (CID 10278715) is 3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid is O=C(O)CCc1cn(Cc2ccc(OCc3csc(-c4ccccc4)n3)cc2)nc1-c1cccs1.
What is the InChIKey of 3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid?
The InChIKey is FVHURJBANSTXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O3S2/c31-25(32)13-10-21-16-30(29-26(21)24-7-4-14-34-24)15-19-8-11-23(12-9-19)33-17-22-18-35-27(28-22)20-5-2-1-3-6-20/h1-9,11-12,14,16,18H,10,13,15,17H2,(H,31,32).
What are the key properties of 3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid?
3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid has a molecular weight of 501.63 g/mol, XLogP of 6.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]propanoic acid is sourced from PubChem (CID 10278715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).