(6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride

C19H22Cl2N10O5S3 — CID 88714416

About (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride

(6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride (PubChem CID 88714416) has the molecular formula C19H22Cl2N10O5S3 and a molecular weight of 637.56 g/mol. Its IUPAC name is (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride.

Molecular Properties

• Compound Name: (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
• PubChem CID: 88714416
• Molecular Formula: C19H22Cl2N10O5S3
• Molecular Weight: 637.56 g/mol
• Exact Mass: 636.03
• IUPAC Name: (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride
• SMILES: C#CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCN)CS[C@H]12)c1csc(N)n1.Cl.Cl
• InChI: InChI=1S/C19H20N10O5S3.2ClH/c1-2-5-34-25-11(10-8-36-18(21)22-10)14(30)23-12-15(31)29-13(17(32)33)9(6-35-16(12)29)7-37-19-24-26-27-28(19)4-3-20;;/h1,8,12,16H,3-7,20H2,(H2,21,22)(H,23,30)(H,32,33);2*1H/b25-11-;;/t12?,16-;;/m1../s1
• InChIKey: ZGOLSNQSDDDXGD-PSYWJAAZSA-N
• XLogP: -0.60
• TPSA: 216.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.56
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

The IUPAC name of (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride (CID 88714416) is (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride.

What is the SMILES notation for (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

The canonical SMILES for (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride is C#CCO/N=C(\C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCN)CS[C@H]12)c1csc(N)n1.Cl.Cl.

What is the InChIKey of (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

The InChIKey is ZGOLSNQSDDDXGD-PSYWJAAZSA-N. The full InChI is InChI=1S/C19H20N10O5S3.2ClH/c1-2-5-34-25-11(10-8-36-18(21)22-10)14(30)23-12-15(31)29-13(17(32)33)9(6-35-16(12)29)7-37-19-24-26-27-28(19)4-3-20;;/h1,8,12,16H,3-7,20H2,(H2,21,22)(H,23,30)(H,32,33);2*1H/b25-11-;;/t12?,16-;;/m1../s1.

What are the key properties of (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride?

(6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride has a molecular weight of 637.56 g/mol, XLogP of -0.60, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(2-aminoethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-prop-2-ynoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 88714416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).