2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid

C18H16ClN3O6S — CID 46887812

IUPAC2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid
SMILESCC1(C)SN(CC(=O)O)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl
InChIInChI=1S/C18H16ClN3O6S/c1-18(2)12(17(28)20(29-18)7-10(23)24)22-13(19)11(16(22)27)21-14(25)8-5-3-4-6-9(8)15(21)26/h3-6,11-13H,7H2,1-2H3,(H,23,24)/t11-,12-,13+/m0/s1
InChIKeyGVMOTXKCTAYMRK-RWMBFGLXSA-N
MW437.86 g/mol
LogP0.78
Rot. Bonds4

About 2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid

2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid (PubChem CID 46887812) has the molecular formula C18H16ClN3O6S and a molecular weight of 437.86 g/mol. Its IUPAC name is 2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid
PubChem CID46887812
Molecular FormulaC18H16ClN3O6S
Molecular Weight437.86 g/mol
Exact Mass437.04
IUPAC Name2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid
SMILESCC1(C)SN(CC(=O)O)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl
InChIInChI=1S/C18H16ClN3O6S/c1-18(2)12(17(28)20(29-18)7-10(23)24)22-13(19)11(16(22)27)21-14(25)8-5-3-4-6-9(8)15(21)26/h3-6,11-13H,7H2,1-2H3,(H,23,24)/t11-,12-,13+/m0/s1
InChIKeyGVMOTXKCTAYMRK-RWMBFGLXSA-N
XLogP0.78
TPSA115.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.86
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]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

Related Compounds

benzyl (2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoate
CID 46861759
(2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]-2-phenylacetic acid
CID 46887756
(2S)-2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]propanoic acid
CID 46887810
benzyl 2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetate
CID 46887811
2-[(2S,3R)-1-[(4S)-2-benzyl-5,5-dimethyl-3-oxo-1,2-thiazolidin-4-yl]-2-chloro-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 46887813
2-[(2S,3R)-2-chloro-1-[(4S)-5,5-dimethyl-3-oxo-2-propan-2-yl-1,2-thiazolidin-4-yl]-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 46887862
6-Phthalimidopenicillanic acid
CID 182611
2-[3-(1,3-Dioxoisoindol-2-yl)-2-fluoro-4-oxoazetidin-1-yl]-3-methylbut-3-enoic acid
CID 57010308
Methyl 3-(chloromethyl)-6-(1,3-dioxoisoindol-2-yl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 14356646
methyl (Z)-2-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-4-chlorosulfanyl-3-methylbut-2-enoate
CID 11144442
methyl 2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 12959529
methyl (2S)-2-[(3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-3-chlorosulfanyl-3-methylbutanoate
CID 134872230

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid?
The IUPAC name of 2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid (CID 46887812) is 2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid?
The canonical SMILES for 2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid is CC1(C)SN(CC(=O)O)C(=O)[C@@H]1N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@@H]1Cl.
What is the InChIKey of 2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid?
The InChIKey is GVMOTXKCTAYMRK-RWMBFGLXSA-N. The full InChI is InChI=1S/C18H16ClN3O6S/c1-18(2)12(17(28)20(29-18)7-10(23)24)22-13(19)11(16(22)27)21-14(25)8-5-3-4-6-9(8)15(21)26/h3-6,11-13H,7H2,1-2H3,(H,23,24)/t11-,12-,13+/m0/s1.
What are the key properties of 2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid?
2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid has a molecular weight of 437.86 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-[(2S,3R)-2-chloro-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-1-yl]-5,5-dimethyl-3-oxo-1,2-thiazolidin-2-yl]acetic acid is sourced from PubChem (CID 46887812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).