2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid

C23H23N3O3S — CID 23990867

IUPAC2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid
SMILESC=CCN(Cc1ccc(C(=O)NCC(=O)O)cc1)c1nc(-c2ccccc2)c(C)s1
InChIInChI=1S/C23H23N3O3S/c1-3-13-26(23-25-21(16(2)30-23)18-7-5-4-6-8-18)15-17-9-11-19(12-10-17)22(29)24-14-20(27)28/h3-12H,1,13-15H2,2H3,(H,24,29)(H,27,28)
InChIKeyILBCNDAMWAZBRT-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.13
Rot. Bonds9

About 2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid

2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid (PubChem CID 23990867) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid
PubChem CID23990867
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid
SMILESC=CCN(Cc1ccc(C(=O)NCC(=O)O)cc1)c1nc(-c2ccccc2)c(C)s1
InChIInChI=1S/C23H23N3O3S/c1-3-13-26(23-25-21(16(2)30-23)18-7-5-4-6-8-18)15-17-9-11-19(12-10-17)22(29)24-14-20(27)28/h3-12H,1,13-15H2,2H3,(H,24,29)(H,27,28)
InChIKeyILBCNDAMWAZBRT-UHFFFAOYSA-N
XLogP4.13
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[[benzyl-(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23823594
methyl 4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoate
CID 67146155
2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid
CID 58675101
3-[[4-[[[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20775938
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-N-prop-2-enylbenzamide
CID 4044271
3-[[4-[[[4-(1-benzofuran-2-yl)-5-methyl-1,3-thiazol-2-yl]-[(2-chlorophenyl)methyl]amino]methyl]benzoyl]amino]propanoic acid
CID 24884814
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-ethylamino]methyl]benzoyl]amino]acetic acid
CID 11524783
3-[[4-[(N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-4-ethenylanilino)methyl]benzoyl]amino]propanoic acid
CID 22496468
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]acetic acid
CID 23852033
[2-[2-[(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-[(4-methylphenyl)methyl]amino]ethyl-[(4-methylphenyl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone
CID 25146831
N,2-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-phenyl-1,3-thiazole-5-carboxamide
CID 8967925
2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 23855671

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid (CID 23990867) is 2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid is C=CCN(Cc1ccc(C(=O)NCC(=O)O)cc1)c1nc(-c2ccccc2)c(C)s1.
What is the InChIKey of 2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid?
The InChIKey is ILBCNDAMWAZBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-3-13-26(23-25-21(16(2)30-23)18-7-5-4-6-8-18)15-17-9-11-19(12-10-17)22(29)24-14-20(27)28/h3-12H,1,13-15H2,2H3,(H,24,29)(H,27,28).
What are the key properties of 2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid?
2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid has a molecular weight of 421.52 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(5-methyl-4-phenyl-1,3-thiazol-2-yl)-prop-2-enylamino]methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 23990867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).