(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid

C13H13N3O2S — CID 143143731

IUPAC(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid
SMILESCOc1nc(/C=C/C(=O)S)ccc1-n1cnc(C)c1
InChIInChI=1S/C13H13N3O2S/c1-9-7-16(8-14-9)11-5-3-10(4-6-12(17)19)15-13(11)18-2/h3-8H,1-2H3,(H,17,19)/b6-4+
InChIKeyCZZDMXQDEZXKTN-GQCTYLIASA-N
MW275.33 g/mol
LogP2.05
Rot. Bonds4

About (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid

(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid (PubChem CID 143143731) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid.

Molecular Properties

Compound Name(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid
PubChem CID143143731
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid
SMILESCOc1nc(/C=C/C(=O)S)ccc1-n1cnc(C)c1
InChIInChI=1S/C13H13N3O2S/c1-9-7-16(8-14-9)11-5-3-10(4-6-12(17)19)15-13(11)18-2/h3-8H,1-2H3,(H,17,19)/b6-4+
InChIKeyCZZDMXQDEZXKTN-GQCTYLIASA-N
XLogP2.05
TPSA57.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile
CID 66839224
ethyl 3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enimidate
CID 77194961
(2E)-2-[[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]methylidene]butanamide
CID 172813669
dichlorophosphoryloxymethane;(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enenitrile
CID 158387089
(E)-3-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enehydrazide
CID 58351054
N-[3-(2,4-difluorophenyl)-4-methyl-2-oxo-1,3-diazinan-1-yl]-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enamide
CID 66839702
2-[2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-7-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-7-ol
CID 66839727
(8S)-2-[(E)-2-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]ethenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-8-carbonitrile
CID 25210892
tert-butyl (E)-3-(5-imidazol-1-yl-6-methoxy-2-pyridinyl)prop-2-enoate
CID 66839426
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
6-(3,5-difluorophenyl)-2-methoxy-3-(4-methylimidazol-1-yl)pyridine
CID 171682304

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid?
The IUPAC name of (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid (CID 143143731) is (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid.
What is the SMILES notation for (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid?
The canonical SMILES for (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid is COc1nc(/C=C/C(=O)S)ccc1-n1cnc(C)c1.
What is the InChIKey of (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid?
The InChIKey is CZZDMXQDEZXKTN-GQCTYLIASA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-9-7-16(8-14-9)11-5-3-10(4-6-12(17)19)15-13(11)18-2/h3-8H,1-2H3,(H,17,19)/b6-4+.
What are the key properties of (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid?
(E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid has a molecular weight of 275.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]prop-2-enethioic S-acid is sourced from PubChem (CID 143143731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).