2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid

C18H14ClIN2O2S — CID 130234908

IUPAC2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(I)cc1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C18H14ClIN2O2S/c19-13-5-3-12(4-6-13)16-10-25-18(22-16)21-15(17(23)24)9-11-1-7-14(20)8-2-11/h1-8,10,15H,9H2,(H,21,22)(H,23,24)
InChIKeyQSXYCZJYASQVNF-UHFFFAOYSA-N
MW484.75 g/mol
LogP5.18
Rot. Bonds6

About 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid (PubChem CID 130234908) has the molecular formula C18H14ClIN2O2S and a molecular weight of 484.75 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid
PubChem CID130234908
Molecular FormulaC18H14ClIN2O2S
Molecular Weight484.75 g/mol
Exact Mass483.95
IUPAC Name2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(I)cc1)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C18H14ClIN2O2S/c19-13-5-3-12(4-6-13)16-10-25-18(22-16)21-15(17(23)24)9-11-1-7-14(20)8-2-11/h1-8,10,15H,9H2,(H,21,22)(H,23,24)
InChIKeyQSXYCZJYASQVNF-UHFFFAOYSA-N
XLogP5.18
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.75
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 130234909
2-[[4-(3-chloro-4-methylphenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid
CID 88947797
3-phenyl-2-[[4-(4-phenylmethoxyphenyl)-1,3-thiazol-2-yl]amino]propanoic acid
CID 58629361
2-[(4-phenyl-1,3-thiazol-2-yl)amino]butanoic acid
CID 43627750
methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)amino]propanoate
CID 86606580
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]acetic acid
CID 82134209
N-(4-chlorophenyl)-4-(4-iodophenyl)-1,3-thiazol-2-amine
CID 2193688
4-(4-chlorophenyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 8878374
1-[(4-chlorophenyl)methyl]-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]urea
CID 121080343
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 11569690
2-(4-chlorophenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 844056
4-(4-iodophenyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 103601292

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid (CID 130234908) is 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid is O=C(O)C(Cc1ccc(I)cc1)Nc1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid?
The InChIKey is QSXYCZJYASQVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClIN2O2S/c19-13-5-3-12(4-6-13)16-10-25-18(22-16)21-15(17(23)24)9-11-1-7-14(20)8-2-11/h1-8,10,15H,9H2,(H,21,22)(H,23,24).
What are the key properties of 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid?
2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid has a molecular weight of 484.75 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid is sourced from PubChem (CID 130234908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).