(2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid

C28H26N4O5S — CID 18659168

IUPAC(2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N\OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)ns1
InChIInChI=1S/C28H26N4O5S/c1-27(2,3)36-26(35)30-25-29-23(32-38-25)22(24(33)34)31-37-28(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,1-3H3,(H,33,34)(H,29,30,32,35)/b31-22+
InChIKeyYMWFMHZSYAVTDN-DFKUXCBWSA-N
MW530.61 g/mol
LogP5.68
Rot. Bonds8

About (2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid

(2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid (PubChem CID 18659168) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is (2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid.

Molecular Properties

Compound Name(2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid
PubChem CID18659168
Molecular FormulaC28H26N4O5S
Molecular Weight530.61 g/mol
Exact Mass530.16
IUPAC Name(2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid
SMILESCC(C)(C)OC(=O)Nc1nc(/C(=N\OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)ns1
InChIInChI=1S/C28H26N4O5S/c1-27(2,3)36-26(35)30-25-29-23(32-38-25)22(24(33)34)31-37-28(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,1-3H3,(H,33,34)(H,29,30,32,35)/b31-22+
InChIKeyYMWFMHZSYAVTDN-DFKUXCBWSA-N
XLogP5.68
TPSA123.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid?
The IUPAC name of (2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid (CID 18659168) is (2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid.
What is the SMILES notation for (2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid?
The canonical SMILES for (2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid is CC(C)(C)OC(=O)Nc1nc(/C(=N\OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)ns1.
What is the InChIKey of (2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid?
The InChIKey is YMWFMHZSYAVTDN-DFKUXCBWSA-N. The full InChI is InChI=1S/C28H26N4O5S/c1-27(2,3)36-26(35)30-25-29-23(32-38-25)22(24(33)34)31-37-28(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21/h4-18H,1-3H3,(H,33,34)(H,29,30,32,35)/b31-22+.
What are the key properties of (2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid?
(2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid has a molecular weight of 530.61 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]-2-trityloxyiminoacetic acid is sourced from PubChem (CID 18659168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).