(2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one

C16H16N2OS — CID 45106083

IUPAC(2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one
SMILESCn1cccc1/C=C1\CS/C(=C\c2cccn2C)C1=O
InChIInChI=1S/C16H16N2OS/c1-17-7-3-5-13(17)9-12-11-20-15(16(12)19)10-14-6-4-8-18(14)2/h3-10H,11H2,1-2H3/b12-9+,15-10-
InChIKeyXWSGKXFRZAGMGT-QFPSWVGZSA-N
MW284.38 g/mol
LogP3.10
Rot. Bonds2

About (2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one

(2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one (PubChem CID 45106083) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is (2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one.

Molecular Properties

Compound Name(2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one
PubChem CID45106083
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name(2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one
SMILESCn1cccc1/C=C1\CS/C(=C\c2cccn2C)C1=O
InChIInChI=1S/C16H16N2OS/c1-17-7-3-5-13(17)9-12-11-20-15(16(12)19)10-14-6-4-8-18(14)2/h3-10H,11H2,1-2H3/b12-9+,15-10-
InChIKeyXWSGKXFRZAGMGT-QFPSWVGZSA-N
XLogP3.10
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one?
The IUPAC name of (2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one (CID 45106083) is (2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one.
What is the SMILES notation for (2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one?
The canonical SMILES for (2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one is Cn1cccc1/C=C1\CS/C(=C\c2cccn2C)C1=O.
What is the InChIKey of (2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one?
The InChIKey is XWSGKXFRZAGMGT-QFPSWVGZSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-17-7-3-5-13(17)9-12-11-20-15(16(12)19)10-14-6-4-8-18(14)2/h3-10H,11H2,1-2H3/b12-9+,15-10-.
What are the key properties of (2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one?
(2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one has a molecular weight of 284.38 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2,4-bis[(1-methylpyrrol-2-yl)methylidene]thiolan-3-one is sourced from PubChem (CID 45106083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).