(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H36ClN5O4S — CID 134492383

IUPAC(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=NN(C)c1ccc(C2NCCN(c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)C2=O)cc1C
InChIInChI=1S/C33H36ClN5O4S/c1-18-16-21(10-13-24(18)38(7)35-6)27-30(40)39(15-14-36-27)32-37-23-17-19(2)25(28(31(41)42)43-33(3,4)5)26(29(23)44-32)20-8-11-22(34)12-9-20/h8-13,16-17,27-28,36H,6,14-15H2,1-5,7H3,(H,41,42)/t27?,28-/m0/s1
InChIKeyCADJLSRVWFFFBV-CPRJBALCSA-N
MW634.20 g/mol
LogP6.90
Rot. Bonds8

About (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134492383) has the molecular formula C33H36ClN5O4S and a molecular weight of 634.20 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134492383
Molecular FormulaC33H36ClN5O4S
Molecular Weight634.20 g/mol
Exact Mass633.22
IUPAC Name(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=NN(C)c1ccc(C2NCCN(c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)C2=O)cc1C
InChIInChI=1S/C33H36ClN5O4S/c1-18-16-21(10-13-24(18)38(7)35-6)27-30(40)39(15-14-36-27)32-37-23-17-19(2)25(28(31(41)42)43-33(3,4)5)26(29(23)44-32)20-8-11-22(34)12-9-20/h8-13,16-17,27-28,36H,6,14-15H2,1-5,7H3,(H,41,42)/t27?,28-/m0/s1
InChIKeyCADJLSRVWFFFBV-CPRJBALCSA-N
XLogP6.90
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.20
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134492383) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=NN(C)c1ccc(C2NCCN(c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)C2=O)cc1C.
What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CADJLSRVWFFFBV-CPRJBALCSA-N. The full InChI is InChI=1S/C33H36ClN5O4S/c1-18-16-21(10-13-24(18)38(7)35-6)27-30(40)39(15-14-36-27)32-37-23-17-19(2)25(28(31(41)42)43-33(3,4)5)26(29(23)44-32)20-8-11-22(34)12-9-20/h8-13,16-17,27-28,36H,6,14-15H2,1-5,7H3,(H,41,42)/t27?,28-/m0/s1.
What are the key properties of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 634.20 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[3-[3-methyl-4-[methyl-(methylideneamino)amino]phenyl]-2-oxopiperazin-1-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134492383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).