methyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate

C9H8ClN3O2S — CID 59208333

IUPACmethyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cl)nc1-c1nccn1C
InChIInChI=1S/C9H8ClN3O2S/c1-13-4-3-11-7(13)5-6(8(14)15-2)16-9(10)12-5/h3-4H,1-2H3
InChIKeyGJQGSOLBTVCBCX-UHFFFAOYSA-N
MW257.70 g/mol
LogP1.98
Rot. Bonds2

About methyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate

methyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate (PubChem CID 59208333) has the molecular formula C9H8ClN3O2S and a molecular weight of 257.70 g/mol. Its IUPAC name is methyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate
PubChem CID59208333
Molecular FormulaC9H8ClN3O2S
Molecular Weight257.70 g/mol
Exact Mass257.00
IUPAC Namemethyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(Cl)nc1-c1nccn1C
InChIInChI=1S/C9H8ClN3O2S/c1-13-4-3-11-7(13)5-6(8(14)15-2)16-9(10)12-5/h3-4H,1-2H3
InChIKeyGJQGSOLBTVCBCX-UHFFFAOYSA-N
XLogP1.98
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.70
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate (CID 59208333) is methyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1sc(Cl)nc1-c1nccn1C.
What is the InChIKey of methyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is GJQGSOLBTVCBCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2S/c1-13-4-3-11-7(13)5-6(8(14)15-2)16-9(10)12-5/h3-4H,1-2H3.
What are the key properties of methyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate?
methyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 257.70 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(1-methylimidazol-2-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 59208333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).