3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

C21H17Cl3N2O3S — CID 67210017

IUPAC3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2cc(Cl)cc(Cl)c2Cl)cs1
InChIInChI=1S/C21H17Cl3N2O3S/c1-26(20(29)13(8-18(27)28)7-12-5-3-2-4-6-12)21-25-17(11-30-21)15-9-14(22)10-16(23)19(15)24/h2-6,9-11,13H,7-8H2,1H3,(H,27,28)
InChIKeyJOUWYLLGJWRVKS-UHFFFAOYSA-N
MW483.80 g/mol
LogP6.07
Rot. Bonds7

About 3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid

3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67210017) has the molecular formula C21H17Cl3N2O3S and a molecular weight of 483.80 g/mol. Its IUPAC name is 3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID67210017
Molecular FormulaC21H17Cl3N2O3S
Molecular Weight483.80 g/mol
Exact Mass482.00
IUPAC Name3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESCN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2cc(Cl)cc(Cl)c2Cl)cs1
InChIInChI=1S/C21H17Cl3N2O3S/c1-26(20(29)13(8-18(27)28)7-12-5-3-2-4-6-12)21-25-17(11-30-21)15-9-14(22)10-16(23)19(15)24/h2-6,9-11,13H,7-8H2,1H3,(H,27,28)
InChIKeyJOUWYLLGJWRVKS-UHFFFAOYSA-N
XLogP6.07
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.80
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67210017) is 3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is CN(C(=O)C(CC(=O)O)Cc1ccccc1)c1nc(-c2cc(Cl)cc(Cl)c2Cl)cs1.
What is the InChIKey of 3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is JOUWYLLGJWRVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N2O3S/c1-26(20(29)13(8-18(27)28)7-12-5-3-2-4-6-12)21-25-17(11-30-21)15-9-14(22)10-16(23)19(15)24/h2-6,9-11,13H,7-8H2,1H3,(H,27,28).
What are the key properties of 3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 483.80 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[methyl-[4-(2,3,5-trichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67210017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).