(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H25N5O5S2 — CID 131712551

IUPAC(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CC(C)S[C@H]12)c1csc(N)n1
InChIInChI=1S/C19H25N5O5S2/c1-3-4-5-6-7-29-23-13(11-9-30-19(20)21-11)15(25)22-14-16(26)24-12(18(27)28)8-10(2)31-17(14)24/h8-10,14,17H,3-7H2,1-2H3,(H2,20,21)(H,22,25)(H,27,28)/t10?,14?,17-/m1/s1
InChIKeyZJUZHOMOBJERRI-BDSCKGBASA-N
MW467.57 g/mol
LogP1.78
Rot. Bonds10

About (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131712551) has the molecular formula C19H25N5O5S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID131712551
Molecular FormulaC19H25N5O5S2
Molecular Weight467.57 g/mol
Exact Mass467.13
IUPAC Name(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCCCCCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CC(C)S[C@H]12)c1csc(N)n1
InChIInChI=1S/C19H25N5O5S2/c1-3-4-5-6-7-29-23-13(11-9-30-19(20)21-11)15(25)22-14-16(26)24-12(18(27)28)8-10(2)31-17(14)24/h8-10,14,17H,3-7H2,1-2H3,(H2,20,21)(H,22,25)(H,27,28)/t10?,14?,17-/m1/s1
InChIKeyZJUZHOMOBJERRI-BDSCKGBASA-N
XLogP1.78
TPSA147.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-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

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88746058
(6R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-cyclohex-2-en-1-yloxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88702013
(6S)-7-[[2-(3-aminopropoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54118767
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-butoxyiminoacetyl]amino]-3-chloro-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712491
(6R)-7-[[2-(6-amino-2-pyridinyl)-2-ethoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 154416384
(6R)-4-(aminomethyl)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88625276
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-hydroxyethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712321
(6R)-7-[[2-(2-aminoethoxyimino)-2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 131712327
(6S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(carboxymethoxyimino)acetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54350891
2,2-dimethylpropanoyloxymethyl (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54097609
(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-8-oxo-4-(3-oxobutanoyloxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88619085
(6R)-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-prop-2-enoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88675276

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131712551) is (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CCCCCCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CC(C)S[C@H]12)c1csc(N)n1.
What is the InChIKey of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is ZJUZHOMOBJERRI-BDSCKGBASA-N. The full InChI is InChI=1S/C19H25N5O5S2/c1-3-4-5-6-7-29-23-13(11-9-30-19(20)21-11)15(25)22-14-16(26)24-12(18(27)28)8-10(2)31-17(14)24/h8-10,14,17H,3-7H2,1-2H3,(H2,20,21)(H,22,25)(H,27,28)/t10?,14?,17-/m1/s1.
What are the key properties of (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 1.78, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hexoxyiminoacetyl]amino]-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131712551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).