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

C23H20Cl2N2O3S — CID 67209274

IUPAC3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)N(c1nc(-c2cc(Cl)ccc2Cl)cs1)C1CC1
InChIInChI=1S/C23H20Cl2N2O3S/c24-16-6-9-19(25)18(12-16)20-13-31-23(26-20)27(17-7-8-17)22(30)15(11-21(28)29)10-14-4-2-1-3-5-14/h1-6,9,12-13,15,17H,7-8,10-11H2,(H,28,29)
InChIKeyLCRQPJWEPVZEBE-UHFFFAOYSA-N
MW475.40 g/mol
LogP5.95
Rot. Bonds8

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

3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (PubChem CID 67209274) has the molecular formula C23H20Cl2N2O3S and a molecular weight of 475.40 g/mol. Its IUPAC name is 3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
PubChem CID67209274
Molecular FormulaC23H20Cl2N2O3S
Molecular Weight475.40 g/mol
Exact Mass474.06
IUPAC Name3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)C(=O)N(c1nc(-c2cc(Cl)ccc2Cl)cs1)C1CC1
InChIInChI=1S/C23H20Cl2N2O3S/c24-16-6-9-19(25)18(12-16)20-13-31-23(26-20)27(17-7-8-17)22(30)15(11-21(28)29)10-14-4-2-1-3-5-14/h1-6,9,12-13,15,17H,7-8,10-11H2,(H,28,29)
InChIKeyLCRQPJWEPVZEBE-UHFFFAOYSA-N
XLogP5.95
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.40
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid (CID 67209274) is 3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is O=C(O)CC(Cc1ccccc1)C(=O)N(c1nc(-c2cc(Cl)ccc2Cl)cs1)C1CC1.
What is the InChIKey of 3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is LCRQPJWEPVZEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3S/c24-16-6-9-19(25)18(12-16)20-13-31-23(26-20)27(17-7-8-17)22(30)15(11-21(28)29)10-14-4-2-1-3-5-14/h1-6,9,12-13,15,17H,7-8,10-11H2,(H,28,29).
What are the key properties of 3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid?
3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 475.40 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-[cyclopropyl-[4-(2,5-dichlorophenyl)-1,3-thiazol-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 67209274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).