(E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

C13H12N2O2S3 — CID 115383362

IUPAC(E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCSc1nnc(SCc2cccc(/C=C/C(=O)O)c2)s1
InChIInChI=1S/C13H12N2O2S3/c1-18-12-14-15-13(20-12)19-8-10-4-2-3-9(7-10)5-6-11(16)17/h2-7H,8H2,1H3,(H,16,17)/b6-5+
InChIKeyXIXYIAOWRHWFLF-AATRIKPKSA-N
MW324.45 g/mol
LogP3.65
Rot. Bonds6

About (E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid

(E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (PubChem CID 115383362) has the molecular formula C13H12N2O2S3 and a molecular weight of 324.45 g/mol. Its IUPAC name is (E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
PubChem CID115383362
Molecular FormulaC13H12N2O2S3
Molecular Weight324.45 g/mol
Exact Mass324.01
IUPAC Name(E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
SMILESCSc1nnc(SCc2cccc(/C=C/C(=O)O)c2)s1
InChIInChI=1S/C13H12N2O2S3/c1-18-12-14-15-13(20-12)19-8-10-4-2-3-9(7-10)5-6-11(16)17/h2-7H,8H2,1H3,(H,16,17)/b6-5+
InChIKeyXIXYIAOWRHWFLF-AATRIKPKSA-N
XLogP3.65
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-fluoro-4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 115383364
(E)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 18864408
3-[3-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908900
(E)-3-[3-(propan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 109375695
(E)-3-[3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 109375641
N,N-dimethyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzenesulfonamide
CID 17397873
(E)-3-[3-(2-methoxyethylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 94233225
3-[3-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908959
3-[4-methoxy-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 76908897
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 46560091
3-[3-(4-hydroxybutan-2-ylsulfanylmethyl)phenyl]prop-2-enoic acid
CID 77112394
(E)-3-(4-tert-butylphenyl)-N-[5-[(3-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 18864414

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid (CID 115383362) is (E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is CSc1nnc(SCc2cccc(/C=C/C(=O)O)c2)s1.
What is the InChIKey of (E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
The InChIKey is XIXYIAOWRHWFLF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H12N2O2S3/c1-18-12-14-15-13(20-12)19-8-10-4-2-3-9(7-10)5-6-11(16)17/h2-7H,8H2,1H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid?
(E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid has a molecular weight of 324.45 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 115383362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).