(2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate

C11H7ClN2O5S — CID 139073718

IUPAC(2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
SMILESO=C(OCc1cnc(Cl)s1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H7ClN2O5S/c12-10-13-5-9(20-10)6-18-11(15)19-8-3-1-7(2-4-8)14(16)17/h1-5H,6H2
InChIKeyYOXQZFMOWOYDFI-UHFFFAOYSA-N
MW314.71 g/mol
LogP3.42
Rot. Bonds4

About (2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate

(2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate (PubChem CID 139073718) has the molecular formula C11H7ClN2O5S and a molecular weight of 314.71 g/mol. Its IUPAC name is (2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name(2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
PubChem CID139073718
Molecular FormulaC11H7ClN2O5S
Molecular Weight314.71 g/mol
Exact Mass313.98
IUPAC Name(2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate
SMILESO=C(OCc1cnc(Cl)s1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H7ClN2O5S/c12-10-13-5-9(20-10)6-18-11(15)19-8-3-1-7(2-4-8)14(16)17/h1-5H,6H2
InChIKeyYOXQZFMOWOYDFI-UHFFFAOYSA-N
XLogP3.42
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.71
LogP ≤ 53.42
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate?
The IUPAC name of (2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate (CID 139073718) is (2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for (2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate?
The canonical SMILES for (2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate is O=C(OCc1cnc(Cl)s1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate?
The InChIKey is YOXQZFMOWOYDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O5S/c12-10-13-5-9(20-10)6-18-11(15)19-8-3-1-7(2-4-8)14(16)17/h1-5H,6H2.
What are the key properties of (2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate?
(2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate has a molecular weight of 314.71 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-1,3-thiazol-5-yl)methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 139073718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).