2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid

C23H17ClN2O3S — CID 3145335

IUPAC2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(Nc2ccccc2Cl)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H17ClN2O3S/c24-18-8-4-5-9-19(18)25-23-26-22(20(30-23)14-21(27)28)15-10-12-17(13-11-15)29-16-6-2-1-3-7-16/h1-13H,14H2,(H,25,26)(H,27,28)
InChIKeyLXBXZSFSKQMEIJ-UHFFFAOYSA-N
MW436.92 g/mol
LogP6.63
Rot. Bonds7

About 2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid

2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid (PubChem CID 3145335) has the molecular formula C23H17ClN2O3S and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid
PubChem CID3145335
Molecular FormulaC23H17ClN2O3S
Molecular Weight436.92 g/mol
Exact Mass436.06
IUPAC Name2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid
SMILESO=C(O)Cc1sc(Nc2ccccc2Cl)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H17ClN2O3S/c24-18-8-4-5-9-19(18)25-23-26-22(20(30-23)14-21(27)28)15-10-12-17(13-11-15)29-16-6-2-1-3-7-16/h1-13H,14H2,(H,25,26)(H,27,28)
InChIKeyLXBXZSFSKQMEIJ-UHFFFAOYSA-N
XLogP6.63
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-{2-[(2-Methoxyphenyl)amino]-4-phenyl-1,3-thiazol-5-yl}acetic acid
CID 4095384
Methyl 3-[4-(4-methoxyphenyl)-2-(phenylamino)-1,3-thiazol-5-yl]propanoate
CID 1861424
2-(2-(2-Fluorophenylamino)-4-(4-phenoxyphenyl)thiazol-5-yl)acetic acid
CID 1001787
2-(4-(4-Chlorophenyl)-2-(2-methoxyphenylamino)thiazol-5-yl)acetic acid
CID 1208785
2-(4-(4-Phenoxyphenyl)-2-(phenylamino)thiazol-5-yl)acetic acid
CID 2178182
2-(2-(2-Methoxyphenylamino)-4-(4-phenoxyphenyl)thiazol-5-yl)acetic acid
CID 3145349
2-(2-(4-Fluorophenylamino)-4-(4-phenoxyphenyl)thiazol-5-yl)acetic acid
CID 3145355
2-[2-(2-Ethoxyanilino)-4-(4-methylphenyl)-1,3-thiazol-5-yl]acetic acid
CID 3145370
2-(2-(4-Methoxyphenylamino)-4-phenylthiazol-5-yl)acetic acid
CID 4100224
2-(2-(4-Chlorobenzyl)-4-(4-phenoxyphenyl)thiazol-5-yl)acetic acid
CID 46216756
2-(4-(4-Chlorophenyl)-2-(4-phenoxyphenyl)thiazol-5-yl)acetic acid
CID 46230091
2-(4-(Biphenyl-4-yl)-2-(2-methoxyphenylamino)thiazol-5-yl)acetic acid
CID 46230336

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The IUPAC name of 2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid (CID 3145335) is 2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid is O=C(O)Cc1sc(Nc2ccccc2Cl)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
The InChIKey is LXBXZSFSKQMEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O3S/c24-18-8-4-5-9-19(18)25-23-26-22(20(30-23)14-21(27)28)15-10-12-17(13-11-15)29-16-6-2-1-3-7-16/h1-13H,14H2,(H,25,26)(H,27,28).
What are the key properties of 2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid?
2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid has a molecular weight of 436.92 g/mol, XLogP of 6.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroanilino)-4-(4-phenoxyphenyl)-1,3-thiazol-5-yl]acetic acid is sourced from PubChem (CID 3145335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).