methyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate

C8H10ClNO2S — CID 79078921

IUPACmethyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(C(C)C)nc1Cl
InChIInChI=1S/C8H10ClNO2S/c1-4(2)7-10-6(9)5(13-7)8(11)12-3/h4H,1-3H3
InChIKeyTXRCYOWKQPQXFD-UHFFFAOYSA-N
MW219.69 g/mol
LogP2.71
Rot. Bonds2

About methyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate (PubChem CID 79078921) has the molecular formula C8H10ClNO2S and a molecular weight of 219.69 g/mol. Its IUPAC name is methyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate
PubChem CID79078921
Molecular FormulaC8H10ClNO2S
Molecular Weight219.69 g/mol
Exact Mass219.01
IUPAC Namemethyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(C(C)C)nc1Cl
InChIInChI=1S/C8H10ClNO2S/c1-4(2)7-10-6(9)5(13-7)8(11)12-3/h4H,1-3H3
InChIKeyTXRCYOWKQPQXFD-UHFFFAOYSA-N
XLogP2.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.69
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate (CID 79078921) is methyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(C(C)C)nc1Cl.
What is the InChIKey of methyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate?
The InChIKey is TXRCYOWKQPQXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2S/c1-4(2)7-10-6(9)5(13-7)8(11)12-3/h4H,1-3H3.
What are the key properties of methyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate has a molecular weight of 219.69 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-propan-2-yl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 79078921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).