ethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate

C9H12N2O3S2 — CID 138692175

IUPACethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate
SMILESCCOC(=O)c1nc(N=C(SC)SC)co1
InChIInChI=1S/C9H12N2O3S2/c1-4-13-8(12)7-10-6(5-14-7)11-9(15-2)16-3/h5H,4H2,1-3H3
InChIKeySNWSFEQUPNAPHW-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.56
Rot. Bonds3

About ethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate

ethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate (PubChem CID 138692175) has the molecular formula C9H12N2O3S2 and a molecular weight of 260.34 g/mol. Its IUPAC name is ethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate
PubChem CID138692175
Molecular FormulaC9H12N2O3S2
Molecular Weight260.34 g/mol
Exact Mass260.03
IUPAC Nameethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate
SMILESCCOC(=O)c1nc(N=C(SC)SC)co1
InChIInChI=1S/C9H12N2O3S2/c1-4-13-8(12)7-10-6(5-14-7)11-9(15-2)16-3/h5H,4H2,1-3H3
InChIKeySNWSFEQUPNAPHW-UHFFFAOYSA-N
XLogP2.56
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1,3-oxazole-2-carboxylate
CID 18465927
ethyl 1,3,4-oxadiazole-2-carboxylate
CID 54358788
ethyl 2-[(E)-but-2-en-2-yl]-1,3-oxazole-4-carboxylate
CID 25215536
ethyl 5-(2-methylsulfanylethyl)-1,3,4-oxadiazole-2-carboxylate
CID 112619358
methyl 4-amino-1,3-oxazole-2-carboxylate
CID 146160567
ethyl 4-[dimethoxy(methyl)silyl]benzoate
CID 102074408
ethyl 2-(methyliminomethyl)-1,3-oxazole-4-carboxylate
CID 163648530
diethyl 5-methyl-1,3-oxazole-2,4-dicarboxylate
CID 10513471
ethyl 1,2,4-oxadiazole-5-carboxylate
CID 21498811
ethyl 4-ethyl-2-(5-methylfuran-3-yl)-1,3-oxazole-5-carboxylate
CID 114823849
ethyl 5-deuterio-2-methyl-1,3-oxazole-4-carboxylate
CID 59316824
ethyl 5-amino-1,3-benzoxazole-2-carboxylate
CID 118999769

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate?
The IUPAC name of ethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate (CID 138692175) is ethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate.
What is the SMILES notation for ethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate?
The canonical SMILES for ethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate is CCOC(=O)c1nc(N=C(SC)SC)co1.
What is the InChIKey of ethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate?
The InChIKey is SNWSFEQUPNAPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S2/c1-4-13-8(12)7-10-6(5-14-7)11-9(15-2)16-3/h5H,4H2,1-3H3.
What are the key properties of ethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate?
ethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[bis(methylsulfanyl)methylideneamino]-1,3-oxazole-2-carboxylate is sourced from PubChem (CID 138692175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).