(6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C14H10N4O3S — CID 70439565

IUPAC(6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCn1nnc2cc(/C=C3/C(=O)N4C(C(=O)O)=CSC34)ccc21
InChIInChI=1S/C14H10N4O3S/c1-17-10-3-2-7(5-9(10)15-16-17)4-8-12(19)18-11(14(20)21)6-22-13(8)18/h2-6,13H,1H3,(H,20,21)/b8-4-
InChIKeySYQKMQNVZBXCTA-YWEYNIOJSA-N
MW314.33 g/mol
LogP1.19
Rot. Bonds2

About (6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 70439565) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is (6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID70439565
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC Name(6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESCn1nnc2cc(/C=C3/C(=O)N4C(C(=O)O)=CSC34)ccc21
InChIInChI=1S/C14H10N4O3S/c1-17-10-3-2-7(5-9(10)15-16-17)4-8-12(19)18-11(14(20)21)6-22-13(8)18/h2-6,13H,1H3,(H,20,21)/b8-4-
InChIKeySYQKMQNVZBXCTA-YWEYNIOJSA-N
XLogP1.19
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6E)-6-[(1-methyltriazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10469211
(5R)-6-[(1-methylpyrazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901780
(5R)-6-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67901816
(5R,6Z)-6-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14829824
sodium (5R,6Z)-6-benzylidene-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 23677748
(5R,6Z)-6-[(2-methyl-1,3-thiazol-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14829776
(5R,6Z)-7-oxo-6-(quinoxalin-2-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 150611193
(5R)-6-[(3-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2(6),4-dien-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 66766921
(5R,6Z)-6-[[1-[2-(2,2-dimethylpropanoyloxy)ethyl]triazol-4-yl]methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67826064
(5R)-6-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 68684764
(5R,6Z)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11186006
2-[(E)-2-(1-methylbenzotriazol-5-yl)ethenyl]-1,3-thiazole-4-carboxylic acid
CID 167866848

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 70439565) is (6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is Cn1nnc2cc(/C=C3/C(=O)N4C(C(=O)O)=CSC34)ccc21.
What is the InChIKey of (6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is SYQKMQNVZBXCTA-YWEYNIOJSA-N. The full InChI is InChI=1S/C14H10N4O3S/c1-17-10-3-2-7(5-9(10)15-16-17)4-8-12(19)18-11(14(20)21)6-22-13(8)18/h2-6,13H,1H3,(H,20,21)/b8-4-.
What are the key properties of (6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 314.33 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-[(1-methylbenzotriazol-5-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 70439565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).