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

C18H14BrIN2O2S — CID 130234909

IUPAC3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)Nc1nc(-c2ccc(I)cc2)cs1
InChIInChI=1S/C18H14BrIN2O2S/c19-13-5-1-11(2-6-13)9-15(17(23)24)21-18-22-16(10-25-18)12-3-7-14(20)8-4-12/h1-8,10,15H,9H2,(H,21,22)(H,23,24)
InChIKeyCTUKMMLQAOKBBS-UHFFFAOYSA-N
MW529.20 g/mol
LogP5.28
Rot. Bonds6

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

3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 130234909) has the molecular formula C18H14BrIN2O2S and a molecular weight of 529.20 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID130234909
Molecular FormulaC18H14BrIN2O2S
Molecular Weight529.20 g/mol
Exact Mass527.90
IUPAC Name3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)Nc1nc(-c2ccc(I)cc2)cs1
InChIInChI=1S/C18H14BrIN2O2S/c19-13-5-1-11(2-6-13)9-15(17(23)24)21-18-22-16(10-25-18)12-3-7-14(20)8-4-12/h1-8,10,15H,9H2,(H,21,22)(H,23,24)
InChIKeyCTUKMMLQAOKBBS-UHFFFAOYSA-N
XLogP5.28
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.20
LogP ≤ 55.28
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

2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-3-(4-iodophenyl)propanoic acid
CID 130234908
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
(2S)-2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]propan-1-ol
CID 86618575
4-(4-iodophenyl)-N-propan-2-yl-1,3-thiazol-2-amine
CID 103601292
2-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]acetamide
CID 87665337
4-bromo-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 988802
5-bromo-N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 1407187
1-benzhydryl-3-[4-(4-bromophenyl)-1,3-thiazol-2-yl]urea
CID 121082218
(2S)-3-phenyl-2-[[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]carbamoylamino]propanoic acid
CID 58874688

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 130234909) is 3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid is O=C(O)C(Cc1ccc(Br)cc1)Nc1nc(-c2ccc(I)cc2)cs1.
What is the InChIKey of 3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is CTUKMMLQAOKBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrIN2O2S/c19-13-5-1-11(2-6-13)9-15(17(23)24)21-18-22-16(10-25-18)12-3-7-14(20)8-4-12/h1-8,10,15H,9H2,(H,21,22)(H,23,24).
What are the key properties of 3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid?
3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 529.20 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-[[4-(4-iodophenyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 130234909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).