(6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C16H19N3O5S — CID 56981612

IUPAC(6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C/N=C3/CC=CCC3)[C@@H]2SC1
InChIInChI=1S/C16H19N3O5S/c1-24-10-8-25-15-12(14(21)19(15)13(10)16(22)23)18-11(20)7-17-9-5-3-2-4-6-9/h2-3,12,15H,4-8H2,1H3,(H,18,20)(H,22,23)/b17-9-/t12-,15+/m1/s1
InChIKeySFWVAHAVNWMQTF-PHRPIIOLSA-N
MW365.41 g/mol
LogP0.51
Rot. Bonds5

About (6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 56981612) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is (6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID56981612
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name(6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCOC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C/N=C3/CC=CCC3)[C@@H]2SC1
InChIInChI=1S/C16H19N3O5S/c1-24-10-8-25-15-12(14(21)19(15)13(10)16(22)23)18-11(20)7-17-9-5-3-2-4-6-9/h2-3,12,15H,4-8H2,1H3,(H,18,20)(H,22,23)/b17-9-/t12-,15+/m1/s1
InChIKeySFWVAHAVNWMQTF-PHRPIIOLSA-N
XLogP0.51
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7R)-7-[(2-chloroacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524975
(6S,7R)-7-(3-chloropropanoylamino)-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54096352
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14180350
methyl (6R,7R)-3-methoxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 12784164
(6S)-7-[[2-(1H-indol-3-ylamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22828903
(6S,7R)-7-[[2-amino-2-(cyclohexen-1-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54146116
(6S)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22802333
(6S,7R)-7-[[(2S)-2-amino-2-phenylacetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22796542
7-[[(2E)-2-(carboxymethoxyimino)-2-(1,3-thiazol-4-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14182784
(6S,7R)-3-methylsulfonyloxy-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56621156
7-amino-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 12878820
(6R,7R)-7-[(2-amino-2-thiophen-3-ylacetyl)amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70524849

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 56981612) is (6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is COC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C/N=C3/CC=CCC3)[C@@H]2SC1.
What is the InChIKey of (6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is SFWVAHAVNWMQTF-PHRPIIOLSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-24-10-8-25-15-12(14(21)19(15)13(10)16(22)23)18-11(20)7-17-9-5-3-2-4-6-9/h2-3,12,15H,4-8H2,1H3,(H,18,20)(H,22,23)/b17-9-/t12-,15+/m1/s1.
What are the key properties of (6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 365.41 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-7-[[2-(cyclohex-3-en-1-ylideneamino)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 56981612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).