(2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

C35H48ClN6O10S+ — CID 135383921

About (2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid

(2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 135383921) has the molecular formula C35H48ClN6O10S+ and a molecular weight of 780.32 g/mol. Its IUPAC name is (2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 135383921
• Molecular Formula: C35H48ClN6O10S+
• Molecular Weight: 780.32 g/mol
• Exact Mass: 779.28
• IUPAC Name: (2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid
• SMILES: C[n+]1cc(-c2ccc(OCC(O/N=C(\C(=O)O)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2Cl)cn1CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H47ClN6O10S/c1-33(2,3)49-29(45)26(52-40-27(28(43)44)25-20-53-30(38-25)39-32(47)51-35(7,8)9)19-48-22-12-13-23(24(36)16-22)21-17-41(10)42(18-21)15-11-14-37-31(46)50-34(4,5)6/h12-13,16-18,20,26H,11,14-15,19H2,1-10H3,(H2-,37,38,39,43,44,46,47)/p+1/b40-27-
• InChIKey: VQQGREUXBWNOEN-DPVRLLIJSA-O
• XLogP: 5.95
• TPSA: 192.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.32
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

The IUPAC name of (2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid (CID 135383921) is (2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid.

What is the SMILES notation for (2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

The canonical SMILES for (2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid is C[n+]1cc(-c2ccc(OCC(O/N=C(\C(=O)O)c3csc(NC(=O)OC(C)(C)C)n3)C(=O)OC(C)(C)C)cc2Cl)cn1CCCNC(=O)OC(C)(C)C.

What is the InChIKey of (2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

The InChIKey is VQQGREUXBWNOEN-DPVRLLIJSA-O. The full InChI is InChI=1S/C35H47ClN6O10S/c1-33(2,3)49-29(45)26(52-40-27(28(43)44)25-20-53-30(38-25)39-32(47)51-35(7,8)9)19-48-22-12-13-23(24(36)16-22)21-17-41(10)42(18-21)15-11-14-37-31(46)50-34(4,5)6/h12-13,16-18,20,26H,11,14-15,19H2,1-10H3,(H2-,37,38,39,43,44,46,47)/p+1/b40-27-.

What are the key properties of (2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid?

(2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 780.32 g/mol, XLogP of 5.95, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[3-[3-chloro-4-[1-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-1-ium-4-yl]phenoxy]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyimino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 135383921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).