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

C29H25N3O3S — CID 69422677

IUPAC3-[4-phenyl-1-[[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(OCc3csc(-c4ccccn4)n3)cc2)cc1-c1ccccc1
InChIInChI=1S/C29H25N3O3S/c33-28(34)14-11-23-17-32(18-26(23)22-6-2-1-3-7-22)16-21-9-12-25(13-10-21)35-19-24-20-36-29(31-24)27-8-4-5-15-30-27/h1-10,12-13,15,17-18,20H,11,14,16,19H2,(H,33,34)
InChIKeyGRTQNHPBYQMSKE-UHFFFAOYSA-N
MW495.60 g/mol
LogP6.32
Rot. Bonds10

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

3-[4-phenyl-1-[[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid (PubChem CID 69422677) has the molecular formula C29H25N3O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is 3-[4-phenyl-1-[[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-phenyl-1-[[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid
PubChem CID69422677
Molecular FormulaC29H25N3O3S
Molecular Weight495.60 g/mol
Exact Mass495.16
IUPAC Name3-[4-phenyl-1-[[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(OCc3csc(-c4ccccn4)n3)cc2)cc1-c1ccccc1
InChIInChI=1S/C29H25N3O3S/c33-28(34)14-11-23-17-32(18-26(23)22-6-2-1-3-7-22)16-21-9-12-25(13-10-21)35-19-24-20-36-29(31-24)27-8-4-5-15-30-27/h1-10,12-13,15,17-18,20H,11,14,16,19H2,(H,33,34)
InChIKeyGRTQNHPBYQMSKE-UHFFFAOYSA-N
XLogP6.32
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.60
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]acetic acid
CID 86776513
2-[2-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methoxy]phenyl]acetic acid
CID 68884558
[4-phenyl-1-[(4-phenylmethoxyphenyl)methyl]pyrrol-3-yl]methanol
CID 23025097
2-(4-ethoxyphenyl)-N-[2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethyl]acetamide
CID 110284963
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 25313151
[3-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methanamine
CID 106485150
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]butanoic acid
CID 70842823
N-methyl-N-[(4-phenylphenyl)methyl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 134054093
2-[2-[4-[(4-phenylphenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetate
CID 7745304
3-oxo-3-[[1-[[4-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]-3-thiophen-2-ylpyrazol-4-yl]methoxy]propanoic acid
CID 69421679
(1,3-diphenylpyrazol-4-yl)methyl 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 55414239
(2-pyridin-2-yl-1,3-thiazol-4-yl)methyl 4-cyanobenzoate
CID 42489484

Frequently Asked Questions

What is the IUPAC name of 3-[4-phenyl-1-[[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[4-phenyl-1-[[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid (CID 69422677) is 3-[4-phenyl-1-[[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-phenyl-1-[[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-phenyl-1-[[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid is O=C(O)CCc1cn(Cc2ccc(OCc3csc(-c4ccccn4)n3)cc2)cc1-c1ccccc1.
What is the InChIKey of 3-[4-phenyl-1-[[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid?
The InChIKey is GRTQNHPBYQMSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3S/c33-28(34)14-11-23-17-32(18-26(23)22-6-2-1-3-7-22)16-21-9-12-25(13-10-21)35-19-24-20-36-29(31-24)27-8-4-5-15-30-27/h1-10,12-13,15,17-18,20H,11,14,16,19H2,(H,33,34).
What are the key properties of 3-[4-phenyl-1-[[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid?
3-[4-phenyl-1-[[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid has a molecular weight of 495.60 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-phenyl-1-[[4-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 69422677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).