5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

C15H15IN2O3S — CID 71950892

IUPAC5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCOc1cc(C=C2SC(N3CCCC3)=NC2=O)cc(I)c1O
InChIInChI=1S/C15H15IN2O3S/c1-21-11-7-9(6-10(16)13(11)19)8-12-14(20)17-15(22-12)18-4-2-3-5-18/h6-8,19H,2-5H2,1H3
InChIKeyBCOSMWRZZSCZOD-UHFFFAOYSA-N
MW430.27 g/mol
LogP3.07
Rot. Bonds2

About 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one

5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (PubChem CID 71950892) has the molecular formula C15H15IN2O3S and a molecular weight of 430.27 g/mol. Its IUPAC name is 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
PubChem CID71950892
Molecular FormulaC15H15IN2O3S
Molecular Weight430.27 g/mol
Exact Mass429.98
IUPAC Name5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
SMILESCOc1cc(C=C2SC(N3CCCC3)=NC2=O)cc(I)c1O
InChIInChI=1S/C15H15IN2O3S/c1-21-11-7-9(6-10(16)13(11)19)8-12-14(20)17-15(22-12)18-4-2-3-5-18/h6-8,19H,2-5H2,1H3
InChIKeyBCOSMWRZZSCZOD-UHFFFAOYSA-N
XLogP3.07
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 9247653
(5Z)-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815085
(5Z)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 18850674
(5Z)-5-[(3,5-dimethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 8815087
(5E)-2-piperidin-1-yl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 988958
(5Z)-5-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 30230289
(5Z)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-piperazin-1-yl-1,3-thiazol-4-one
CID 69011437
(5Z)-2-(azepan-1-yl)-5-[(4-methoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 676196
(5Z)-2-(azepan-1-yl)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-thiazol-4-one
CID 21369741
5-[(3-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one
CID 2884017
(5Z)-5-[(3-ethoxy-4-hydroxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 917009
2-(azepan-1-yl)-5-[(3-hydroxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2878325

Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one (CID 71950892) is 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is COc1cc(C=C2SC(N3CCCC3)=NC2=O)cc(I)c1O.
What is the InChIKey of 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
The InChIKey is BCOSMWRZZSCZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IN2O3S/c1-21-11-7-9(6-10(16)13(11)19)8-12-14(20)17-15(22-12)18-4-2-3-5-18/h6-8,19H,2-5H2,1H3.
What are the key properties of 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one?
5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one has a molecular weight of 430.27 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-2-pyrrolidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 71950892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).