diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate

C9H10ClNO4S — CID 15009545

IUPACdiethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nc(Cl)sc1C(=O)OCC
InChIInChI=1S/C9H10ClNO4S/c1-3-14-7(12)5-6(8(13)15-4-2)16-9(10)11-5/h3-4H2,1-2H3
InChIKeyMHDVOHPCBKEFQZ-UHFFFAOYSA-N
MW263.70 g/mol
LogP2.15
Rot. Bonds4

About diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate

diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate (PubChem CID 15009545) has the molecular formula C9H10ClNO4S and a molecular weight of 263.70 g/mol. Its IUPAC name is diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate
PubChem CID15009545
Molecular FormulaC9H10ClNO4S
Molecular Weight263.70 g/mol
Exact Mass263.00
IUPAC Namediethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate
SMILESCCOC(=O)c1nc(Cl)sc1C(=O)OCC
InChIInChI=1S/C9H10ClNO4S/c1-3-14-7(12)5-6(8(13)15-4-2)16-9(10)11-5/h3-4H2,1-2H3
InChIKeyMHDVOHPCBKEFQZ-UHFFFAOYSA-N
XLogP2.15
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.70
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate?
The IUPAC name of diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate (CID 15009545) is diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate.
What is the SMILES notation for diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate?
The canonical SMILES for diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate is CCOC(=O)c1nc(Cl)sc1C(=O)OCC.
What is the InChIKey of diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate?
The InChIKey is MHDVOHPCBKEFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4S/c1-3-14-7(12)5-6(8(13)15-4-2)16-9(10)11-5/h3-4H2,1-2H3.
What are the key properties of diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate?
diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate has a molecular weight of 263.70 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-chloro-1,3-thiazole-4,5-dicarboxylate is sourced from PubChem (CID 15009545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).