4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one

C12H10ClF3N2OS — CID 150591294

IUPAC4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one
SMILESO=C(C(Cc1ccc(Cl)nc1)=C1NCCS1)C(F)(F)F
InChIInChI=1S/C12H10ClF3N2OS/c13-9-2-1-7(6-18-9)5-8(10(19)12(14,15)16)11-17-3-4-20-11/h1-2,6,17H,3-5H2
InChIKeyIPXQWWXVLBPPEV-UHFFFAOYSA-N
MW322.74 g/mol
LogP2.96
Rot. Bonds3

About 4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one

4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one (PubChem CID 150591294) has the molecular formula C12H10ClF3N2OS and a molecular weight of 322.74 g/mol. Its IUPAC name is 4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one.

Molecular Properties

Compound Name4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one
PubChem CID150591294
Molecular FormulaC12H10ClF3N2OS
Molecular Weight322.74 g/mol
Exact Mass322.02
IUPAC Name4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one
SMILESO=C(C(Cc1ccc(Cl)nc1)=C1NCCS1)C(F)(F)F
InChIInChI=1S/C12H10ClF3N2OS/c13-9-2-1-7(6-18-9)5-8(10(19)12(14,15)16)11-17-3-4-20-11/h1-2,6,17H,3-5H2
InChIKeyIPXQWWXVLBPPEV-UHFFFAOYSA-N
XLogP2.96
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one?
The IUPAC name of 4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one (CID 150591294) is 4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one.
What is the SMILES notation for 4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one?
The canonical SMILES for 4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one is O=C(C(Cc1ccc(Cl)nc1)=C1NCCS1)C(F)(F)F.
What is the InChIKey of 4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one?
The InChIKey is IPXQWWXVLBPPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N2OS/c13-9-2-1-7(6-18-9)5-8(10(19)12(14,15)16)11-17-3-4-20-11/h1-2,6,17H,3-5H2.
What are the key properties of 4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one?
4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one has a molecular weight of 322.74 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3-pyridinyl)-1,1,1-trifluoro-3-(1,3-thiazolidin-2-ylidene)butan-2-one is sourced from PubChem (CID 150591294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).