(4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate

C11H8N2O5S — CID 18939632

IUPAC(4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate
SMILESO=C(OCc1cscn1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8N2O5S/c14-11(17-5-8-6-19-7-12-8)18-10-3-1-9(2-4-10)13(15)16/h1-4,6-7H,5H2
InChIKeyCMKSGOMYRWZDEQ-UHFFFAOYSA-N
MW280.26 g/mol
LogP2.77
Rot. Bonds4

About (4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate

(4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate (PubChem CID 18939632) has the molecular formula C11H8N2O5S and a molecular weight of 280.26 g/mol. Its IUPAC name is (4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate.

Molecular Properties

Compound Name(4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate
PubChem CID18939632
Molecular FormulaC11H8N2O5S
Molecular Weight280.26 g/mol
Exact Mass280.02
IUPAC Name(4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate
SMILESO=C(OCc1cscn1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H8N2O5S/c14-11(17-5-8-6-19-7-12-8)18-10-3-1-9(2-4-10)13(15)16/h1-4,6-7H,5H2
InChIKeyCMKSGOMYRWZDEQ-UHFFFAOYSA-N
XLogP2.77
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate?
The IUPAC name of (4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate (CID 18939632) is (4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate.
What is the SMILES notation for (4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate?
The canonical SMILES for (4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate is O=C(OCc1cscn1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate?
The InChIKey is CMKSGOMYRWZDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5S/c14-11(17-5-8-6-19-7-12-8)18-10-3-1-9(2-4-10)13(15)16/h1-4,6-7H,5H2.
What are the key properties of (4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate?
(4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate has a molecular weight of 280.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 1,3-thiazol-4-ylmethyl carbonate is sourced from PubChem (CID 18939632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).