ethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

C11H13Cl2NO4S — CID 118151770

IUPACethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@H]1c1sc(Cl)nc1Cl
InChIInChI=1S/C11H13Cl2NO4S/c1-4-16-9(15)6-5(17-11(2,3)18-6)7-8(12)14-10(13)19-7/h5-6H,4H2,1-3H3/t5-,6-/m1/s1
InChIKeyZVZFRLQTFJQKQC-PHDIDXHHSA-N
MW326.20 g/mol
LogP3.21
Rot. Bonds3

About ethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate

ethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 118151770) has the molecular formula C11H13Cl2NO4S and a molecular weight of 326.20 g/mol. Its IUPAC name is ethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID118151770
Molecular FormulaC11H13Cl2NO4S
Molecular Weight326.20 g/mol
Exact Mass324.99
IUPAC Nameethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@H]1c1sc(Cl)nc1Cl
InChIInChI=1S/C11H13Cl2NO4S/c1-4-16-9(15)6-5(17-11(2,3)18-6)7-8(12)14-10(13)19-7/h5-6H,4H2,1-3H3/t5-,6-/m1/s1
InChIKeyZVZFRLQTFJQKQC-PHDIDXHHSA-N
XLogP3.21
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.20
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 118151770) is ethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@@H]1OC(C)(C)O[C@H]1c1sc(Cl)nc1Cl.
What is the InChIKey of ethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is ZVZFRLQTFJQKQC-PHDIDXHHSA-N. The full InChI is InChI=1S/C11H13Cl2NO4S/c1-4-16-9(15)6-5(17-11(2,3)18-6)7-8(12)14-10(13)19-7/h5-6H,4H2,1-3H3/t5-,6-/m1/s1.
What are the key properties of ethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate?
ethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 326.20 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5R)-5-(2,4-dichloro-1,3-thiazol-5-yl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 118151770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).