methyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate

C7H8N2O2S2 — CID 162412991

IUPACmethyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate
SMILESCOC(=O)/C=C\Sc1nnc(C)s1
InChIInChI=1S/C7H8N2O2S2/c1-5-8-9-7(13-5)12-4-3-6(10)11-2/h3-4H,1-2H3/b4-3-
InChIKeyLNVLFGHKWVLWCS-ARJAWSKDSA-N
MW216.29 g/mol
LogP1.63
Rot. Bonds3

About methyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate

methyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate (PubChem CID 162412991) has the molecular formula C7H8N2O2S2 and a molecular weight of 216.29 g/mol. Its IUPAC name is methyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate
PubChem CID162412991
Molecular FormulaC7H8N2O2S2
Molecular Weight216.29 g/mol
Exact Mass216.00
IUPAC Namemethyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate
SMILESCOC(=O)/C=C\Sc1nnc(C)s1
InChIInChI=1S/C7H8N2O2S2/c1-5-8-9-7(13-5)12-4-3-6(10)11-2/h3-4H,1-2H3/b4-3-
InChIKeyLNVLFGHKWVLWCS-ARJAWSKDSA-N
XLogP1.63
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate (CID 162412991) is methyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate is COC(=O)/C=C\Sc1nnc(C)s1.
What is the InChIKey of methyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate?
The InChIKey is LNVLFGHKWVLWCS-ARJAWSKDSA-N. The full InChI is InChI=1S/C7H8N2O2S2/c1-5-8-9-7(13-5)12-4-3-6(10)11-2/h3-4H,1-2H3/b4-3-.
What are the key properties of methyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate?
methyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate has a molecular weight of 216.29 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate is sourced from PubChem (CID 162412991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).