7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H21N6O6S2+ — CID 10367353

IUPAC7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC[N+]1(C)CC[C@@H](C2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4csc(N)n4)C3SC2)O1
InChIInChI=1S/C17H20N6O6S2/c1-23(2)4-3-9(29-23)7-5-30-15-11(14(25)22(15)12(7)16(26)27)20-13(24)10(21-28)8-6-31-17(18)19-8/h6,9,11,15H,3-5H2,1-2H3,(H4-,18,19,20,24,26,27,28)/p+1/t9-,11?,15?/m0/s1
InChIKeyRIHJHDKMQHAQOW-IEBVAXJPSA-O
MW469.53 g/mol
LogP-0.58
Rot. Bonds5

About 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 10367353) has the molecular formula C17H21N6O6S2+ and a molecular weight of 469.53 g/mol. Its IUPAC name is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID10367353
Molecular FormulaC17H21N6O6S2+
Molecular Weight469.53 g/mol
Exact Mass469.10
IUPAC Name7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESC[N+]1(C)CC[C@@H](C2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4csc(N)n4)C3SC2)O1
InChIInChI=1S/C17H20N6O6S2/c1-23(2)4-3-9(29-23)7-5-30-15-11(14(25)22(15)12(7)16(26)27)20-13(24)10(21-28)8-6-31-17(18)19-8/h6,9,11,15H,3-5H2,1-2H3,(H4-,18,19,20,24,26,27,28)/p+1/t9-,11?,15?/m0/s1
InChIKeyRIHJHDKMQHAQOW-IEBVAXJPSA-O
XLogP-0.58
TPSA167.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10096769
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10435364
7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(1,3-dithiolan-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 72739762
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14394608
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88607984
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 20843438
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(5S)-2-methyl-1,2-oxazolidin-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10367354
(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87506936
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131714458
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[(5R)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10577580
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(2-hydroxyethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172952999
(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;hydrochloride
CID 88603400

Frequently Asked Questions

What is the IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 10367353) is 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C[N+]1(C)CC[C@@H](C2=C(C(=O)O)N3C(=O)C(NC(=O)/C(=N\O)c4csc(N)n4)C3SC2)O1.
What is the InChIKey of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is RIHJHDKMQHAQOW-IEBVAXJPSA-O. The full InChI is InChI=1S/C17H20N6O6S2/c1-23(2)4-3-9(29-23)7-5-30-15-11(14(25)22(15)12(7)16(26)27)20-13(24)10(21-28)8-6-31-17(18)19-8/h6,9,11,15H,3-5H2,1-2H3,(H4-,18,19,20,24,26,27,28)/p+1/t9-,11?,15?/m0/s1.
What are the key properties of 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 469.53 g/mol, XLogP of -0.58, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(5S)-2,2-dimethyl-1,2-oxazolidin-2-ium-5-yl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 10367353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).