methyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate

C9H10ClNO4S2 — CID 54926725

IUPACmethyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)CCSc1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C9H10ClNO4S2/c1-14-5(12)3-4-16-9-11-7(10)6(17-9)8(13)15-2/h3-4H2,1-2H3
InChIKeyYJYHFLXETZELEM-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.24
Rot. Bonds5

About methyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate

methyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate (PubChem CID 54926725) has the molecular formula C9H10ClNO4S2 and a molecular weight of 295.77 g/mol. Its IUPAC name is methyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate
PubChem CID54926725
Molecular FormulaC9H10ClNO4S2
Molecular Weight295.77 g/mol
Exact Mass294.97
IUPAC Namemethyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)CCSc1nc(Cl)c(C(=O)OC)s1
InChIInChI=1S/C9H10ClNO4S2/c1-14-5(12)3-4-16-9-11-7(10)6(17-9)8(13)15-2/h3-4H2,1-2H3
InChIKeyYJYHFLXETZELEM-UHFFFAOYSA-N
XLogP2.24
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate (CID 54926725) is methyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate is COC(=O)CCSc1nc(Cl)c(C(=O)OC)s1.
What is the InChIKey of methyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate?
The InChIKey is YJYHFLXETZELEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO4S2/c1-14-5(12)3-4-16-9-11-7(10)6(17-9)8(13)15-2/h3-4H2,1-2H3.
What are the key properties of methyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate?
methyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate has a molecular weight of 295.77 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(3-methoxy-3-oxopropyl)sulfanyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 54926725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).