2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile

C17H12BrN3O2S — CID 2400364

IUPAC2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESC=CCn1c(=C(C#N)C#N)s/c(=C\c2cc(Br)ccc2OC)c1=O
InChIInChI=1S/C17H12BrN3O2S/c1-3-6-21-16(22)15(24-17(21)12(9-19)10-20)8-11-7-13(18)4-5-14(11)23-2/h3-5,7-8H,1,6H2,2H3/b15-8-
InChIKeyODUJPGHUIZRZSZ-NVNXTCNLSA-N
MW402.27 g/mol
LogP1.89
Rot. Bonds4

About 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile

2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile (PubChem CID 2400364) has the molecular formula C17H12BrN3O2S and a molecular weight of 402.27 g/mol. Its IUPAC name is 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile
PubChem CID2400364
Molecular FormulaC17H12BrN3O2S
Molecular Weight402.27 g/mol
Exact Mass400.98
IUPAC Name2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile
SMILESC=CCn1c(=C(C#N)C#N)s/c(=C\c2cc(Br)ccc2OC)c1=O
InChIInChI=1S/C17H12BrN3O2S/c1-3-6-21-16(22)15(24-17(21)12(9-19)10-20)8-11-7-13(18)4-5-14(11)23-2/h3-5,7-8H,1,6H2,2H3/b15-8-
InChIKeyODUJPGHUIZRZSZ-NVNXTCNLSA-N
XLogP1.89
TPSA78.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.27
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile?
The IUPAC name of 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile (CID 2400364) is 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile is C=CCn1c(=C(C#N)C#N)s/c(=C\c2cc(Br)ccc2OC)c1=O.
What is the InChIKey of 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile?
The InChIKey is ODUJPGHUIZRZSZ-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H12BrN3O2S/c1-3-6-21-16(22)15(24-17(21)12(9-19)10-20)8-11-7-13(18)4-5-14(11)23-2/h3-5,7-8H,1,6H2,2H3/b15-8-.
What are the key properties of 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile?
2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile has a molecular weight of 402.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(5-bromo-2-methoxyphenyl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]propanedinitrile is sourced from PubChem (CID 2400364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).