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

C8H10N2O2S2 — CID 70598301

IUPACmethyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
SMILESCOC(=O)C=CCSc1nnc(C)s1
InChIInChI=1S/C8H10N2O2S2/c1-6-9-10-8(14-6)13-5-3-4-7(11)12-2/h3-4H,5H2,1-2H3
InChIKeyNNMRYLDNZRHQNI-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.67
Rot. Bonds4

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

methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate (PubChem CID 70598301) has the molecular formula C8H10N2O2S2 and a molecular weight of 230.31 g/mol. Its IUPAC name is methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
PubChem CID70598301
Molecular FormulaC8H10N2O2S2
Molecular Weight230.31 g/mol
Exact Mass230.02
IUPAC Namemethyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
SMILESCOC(=O)C=CCSc1nnc(C)s1
InChIInChI=1S/C8H10N2O2S2/c1-6-9-10-8(14-6)13-5-3-4-7(11)12-2/h3-4H,5H2,1-2H3
InChIKeyNNMRYLDNZRHQNI-UHFFFAOYSA-N
XLogP1.67
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.67
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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Related Compounds

methyl (E)-4-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
CID 71670131
methyl (Z)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]prop-2-enoate
CID 162412991
methyl 2-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate
CID 77074684
methyl 2-bromo-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 81092372
methyl 2-acetamido-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoate
CID 65442411
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5149159
N-carbamoyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 47135642
(2S)-2-amino-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanoic acid
CID 70428933
N-(1-hydroxypropan-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 4668021
methyl 2-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetate
CID 11831021
2-(methylamino)-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]butanamide
CID 63034349
N-[(4-methoxyphenyl)methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 763193

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
The IUPAC name of methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate (CID 70598301) is methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate.
What is the SMILES notation for methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
The canonical SMILES for methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate is COC(=O)C=CCSc1nnc(C)s1.
What is the InChIKey of methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
The InChIKey is NNMRYLDNZRHQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2S2/c1-6-9-10-8(14-6)13-5-3-4-7(11)12-2/h3-4H,5H2,1-2H3.
What are the key properties of methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate?
methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate has a molecular weight of 230.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]but-2-enoate is sourced from PubChem (CID 70598301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).