methyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate

C13H14N2O3S2 — CID 107778323

IUPACmethyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2nc3sccn3c2C=O)CC1
InChIInChI=1S/C13H14N2O3S2/c1-18-10(17)6-13(2-3-13)8-20-11-9(7-16)15-4-5-19-12(15)14-11/h4-5,7H,2-3,6,8H2,1H3
InChIKeyBBXROMLFBKMGQE-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.64
Rot. Bonds6

About methyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778323) has the molecular formula C13H14N2O3S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is methyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107778323
Molecular FormulaC13H14N2O3S2
Molecular Weight310.40 g/mol
Exact Mass310.04
IUPAC Namemethyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2nc3sccn3c2C=O)CC1
InChIInChI=1S/C13H14N2O3S2/c1-18-10(17)6-13(2-3-13)8-20-11-9(7-16)15-4-5-19-12(15)14-11/h4-5,7H,2-3,6,8H2,1H3
InChIKeyBBXROMLFBKMGQE-UHFFFAOYSA-N
XLogP2.64
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate (CID 107778323) is methyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2nc3sccn3c2C=O)CC1.
What is the InChIKey of methyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is BBXROMLFBKMGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3S2/c1-18-10(17)6-13(2-3-13)8-20-11-9(7-16)15-4-5-19-12(15)14-11/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of methyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 310.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(5-formylimidazo[2,1-b][1,3]thiazol-6-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).