(6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

C23H26N6O5S4 — CID 139830488

About (6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

(6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (PubChem CID 139830488) has the molecular formula C23H26N6O5S4 and a molecular weight of 594.77 g/mol. Its IUPAC name is (6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
• PubChem CID: 139830488
• Molecular Formula: C23H26N6O5S4
• Molecular Weight: 594.77 g/mol
• Exact Mass: 594.08
• IUPAC Name: (6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
• SMILES: CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)S)=C(c3nnc(C)s3)CS[C@H]12)c1csc(NC(=O)OC(C)(C)C)n1
• InChI: InChI=1S/C23H26N6O5S4/c1-6-7-11(13-9-37-21(24-13)26-22(33)34-23(3,4)5)16(30)25-14-18(31)29-15(20(32)35)12(8-36-19(14)29)17-28-27-10(2)38-17/h7,9,14,19H,6,8H2,1-5H3,(H,25,30)(H,32,35)(H,24,26,33)/b11-7-/t14-,19-/m1/s1
• InChIKey: XIZSSCVODKTKIQ-OZWHFDMHSA-N
• XLogP: 3.71
• TPSA: 143.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.77
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?

The IUPAC name of (6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (CID 139830488) is (6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

What is the SMILES notation for (6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?

The canonical SMILES for (6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)S)=C(c3nnc(C)s3)CS[C@H]12)c1csc(NC(=O)OC(C)(C)C)n1.

What is the InChIKey of (6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?

The InChIKey is XIZSSCVODKTKIQ-OZWHFDMHSA-N. The full InChI is InChI=1S/C23H26N6O5S4/c1-6-7-11(13-9-37-21(24-13)26-22(33)34-23(3,4)5)16(30)25-14-18(31)29-15(20(32)35)12(8-36-19(14)29)17-28-27-10(2)38-17/h7,9,14,19H,6,8H2,1-5H3,(H,25,30)(H,32,35)(H,24,26,33)/b11-7-/t14-,19-/m1/s1.

What are the key properties of (6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?

(6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid has a molecular weight of 594.77 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(Z)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]pent-2-enoyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is sourced from PubChem (CID 139830488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).