(2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

C10H10N8O7S2 — CID 56633955

IUPAC(2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
SMILESCON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1N=[N+]=[N-])c1csc(NC=O)n1
InChIInChI=1S/C10H10N8O7S2/c1-25-16-5(4-2-26-10(13-4)12-3-19)8(20)14-6-7(15-17-11)18(9(6)21)27(22,23)24/h2-3,6-7H,1H3,(H,14,20)(H,12,13,19)(H,22,23,24)/t6-,7-/m0/s1
InChIKeyGWHVDBIQPPEMNB-BQBZGAKWSA-N
MW418.37 g/mol
LogP-1.17
Rot. Bonds8

About (2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid

(2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (PubChem CID 56633955) has the molecular formula C10H10N8O7S2 and a molecular weight of 418.37 g/mol. Its IUPAC name is (2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.

Molecular Properties

Compound Name(2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
PubChem CID56633955
Molecular FormulaC10H10N8O7S2
Molecular Weight418.37 g/mol
Exact Mass418.01
IUPAC Name(2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
SMILESCON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1N=[N+]=[N-])c1csc(NC=O)n1
InChIInChI=1S/C10H10N8O7S2/c1-25-16-5(4-2-26-10(13-4)12-3-19)8(20)14-6-7(15-17-11)18(9(6)21)27(22,23)24/h2-3,6-7H,1H3,(H,14,20)(H,12,13,19)(H,22,23,24)/t6-,7-/m0/s1
InChIKeyGWHVDBIQPPEMNB-BQBZGAKWSA-N
XLogP-1.17
TPSA216.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 5-1.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 57207217
N-[(2R,3S)-2-azido-4-oxoazetidin-3-yl]-2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetamide
CID 54438705
(3S)-2-azido-3-[[2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-propan-2-yloxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 158524663
2-[(E)-[1-(2-amino-1,3-thiazol-4-yl)-2-[(2-azido-4-oxo-1-sulfoazetidin-3-yl)amino]-2-oxoethylidene]amino]oxy-2-methylpropanoic acid
CID 14257313
(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
(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
(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
2-(carbamoyloxymethyl)-3-[[(2Z)-2-[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 21244766
(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)-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-2-(hydroxymethyl)-4-oxoazetidine-1-sulfonic acid
CID 88628878
2-acetyl-3-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid
CID 88627608
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

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?
The IUPAC name of (2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid (CID 56633955) is (2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid.
What is the SMILES notation for (2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?
The canonical SMILES for (2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is CON=C(C(=O)N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1N=[N+]=[N-])c1csc(NC=O)n1.
What is the InChIKey of (2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?
The InChIKey is GWHVDBIQPPEMNB-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H10N8O7S2/c1-25-16-5(4-2-26-10(13-4)12-3-19)8(20)14-6-7(15-17-11)18(9(6)21)27(22,23)24/h2-3,6-7H,1H3,(H,14,20)(H,12,13,19)(H,22,23,24)/t6-,7-/m0/s1.
What are the key properties of (2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid?
(2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid has a molecular weight of 418.37 g/mol, XLogP of -1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-azido-3-[[2-(2-formamido-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-oxoazetidine-1-sulfonic acid is sourced from PubChem (CID 56633955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).