(3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid

C14H18ClN5O7S3 — CID 88628345

IUPAC(3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid
SMILESCON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1SC(C)C)c1csc(NC(=O)CCl)n1
InChIInChI=1S/C14H18ClN5O7S3/c1-6(2)29-13-10(12(23)20(13)30(24,25)26)18-11(22)9(19-27-3)7-5-28-14(16-7)17-8(21)4-15/h5-6,10,13H,4H2,1-3H3,(H,18,22)(H,16,17,21)(H,24,25,26)/t10-,13+/m1/s1
InChIKeyPMDFGVACJXVNIZ-MFKMUULPSA-N
MW499.98 g/mol
LogP0.27
Rot. Bonds9

About (3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid

(3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid (PubChem CID 88628345) has the molecular formula C14H18ClN5O7S3 and a molecular weight of 499.98 g/mol. Its IUPAC name is (3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid
PubChem CID88628345
Molecular FormulaC14H18ClN5O7S3
Molecular Weight499.98 g/mol
Exact Mass499.01
IUPAC Name(3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid
SMILESCON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1SC(C)C)c1csc(NC(=O)CCl)n1
InChIInChI=1S/C14H18ClN5O7S3/c1-6(2)29-13-10(12(23)20(13)30(24,25)26)18-11(22)9(19-27-3)7-5-28-14(16-7)17-8(21)4-15/h5-6,10,13H,4H2,1-3H3,(H,18,22)(H,16,17,21)(H,24,25,26)/t10-,13+/m1/s1
InChIKeyPMDFGVACJXVNIZ-MFKMUULPSA-N
XLogP0.27
TPSA167.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.98
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic 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

(2S,3R)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(2-methoxy-2-oxoethyl)sulfanyl-4-oxoazetidine-1-sulfonic acid
CID 86740424
(2S,3S)-2-acetyloxy-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88629207
(2R,3R)-2-carbamoyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 56991863
(2S,3R)-3-[[(2Z)-2-methoxyimino-2-[2-[(2-methylsulfanylacetyl)amino]-1,3-thiazol-4-yl]acetyl]amino]-2-methylsulfanyl-4-oxoazetidine-1-sulfonic acid
CID 88627762
2-(acetyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88629176
(2S,3R)-2-(acetyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88628519
sodium (2R,3R)-2-acetylsulfanyl-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonate
CID 86740405
sodium;3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(fluoromethyl)-4-oxoazetidine-1-sulfonic acid;hydride
CID 173430682
(3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 57207217
2-(carbamoyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 21244766
3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-(phenylcarbamoyl)azetidine-1-sulfonic acid
CID 88628332
(2R,3S)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-(3-methyl-2,5-dioxoimidazolidin-1-yl)-4-oxoazetidine-1-sulfonic acid
CID 13341836

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid?
The IUPAC name of (3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid (CID 88628345) is (3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid.
What is the SMILES notation for (3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid?
The canonical SMILES for (3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid is CON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@H]1SC(C)C)c1csc(NC(=O)CCl)n1.
What is the InChIKey of (3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid?
The InChIKey is PMDFGVACJXVNIZ-MFKMUULPSA-N. The full InChI is InChI=1S/C14H18ClN5O7S3/c1-6(2)29-13-10(12(23)20(13)30(24,25)26)18-11(22)9(19-27-3)7-5-28-14(16-7)17-8(21)4-15/h5-6,10,13H,4H2,1-3H3,(H,18,22)(H,16,17,21)(H,24,25,26)/t10-,13+/m1/s1.
What are the key properties of (3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid?
(3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid has a molecular weight of 499.98 g/mol, XLogP of 0.27, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-2-oxo-4-propan-2-ylsulfanylazetidine-1-sulfonic acid is sourced from PubChem (CID 88628345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).