2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid

C32H33ClN4O5S — CID 72977468

About 2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid

2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid (PubChem CID 72977468) has the molecular formula C32H33ClN4O5S and a molecular weight of 621.16 g/mol. Its IUPAC name is 2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid
• PubChem CID: 72977468
• Molecular Formula: C32H33ClN4O5S
• Molecular Weight: 621.16 g/mol
• Exact Mass: 620.19
• IUPAC Name: 2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid
• SMILES: CC(C)(C)OC(=O)NCCCON=C(C(=O)O)c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)sc1Cl
• InChI: InChI=1S/C32H33ClN4O5S/c1-31(2,3)42-30(40)34-20-13-21-41-37-26(28(38)39)25-27(33)43-29(35-25)36-32(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19H,13,20-21H2,1-3H3,(H,34,40)(H,35,36)(H,38,39)
• InChIKey: RKXNYAYBSWOGDO-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 122.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.16
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid?

The IUPAC name of 2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid (CID 72977468) is 2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid.

What is the SMILES notation for 2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid?

The canonical SMILES for 2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid is CC(C)(C)OC(=O)NCCCON=C(C(=O)O)c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)sc1Cl.

What is the InChIKey of 2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid?

The InChIKey is RKXNYAYBSWOGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O5S/c1-31(2,3)42-30(40)34-20-13-21-41-37-26(28(38)39)25-27(33)43-29(35-25)36-32(22-14-7-4-8-15-22,23-16-9-5-10-17-23)24-18-11-6-12-19-24/h4-12,14-19H,13,20-21H2,1-3H3,(H,34,40)(H,35,36)(H,38,39).

What are the key properties of 2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid?

2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid has a molecular weight of 621.16 g/mol, XLogP of 6.92, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-(tritylamino)-1,3-thiazol-4-yl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxyimino]acetic acid is sourced from PubChem (CID 72977468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).