(3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one

C12H10ClF3N2OS — CID 14127912

IUPAC(3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one
SMILESO=C(/C=C1\SCCN1Cc1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C12H10ClF3N2OS/c13-10-2-1-8(6-17-10)7-18-3-4-20-11(18)5-9(19)12(14,15)16/h1-2,5-6H,3-4,7H2/b11-5-
InChIKeyYMJBGGDWKVPBMD-WZUFQYTHSA-N
MW322.74 g/mol
LogP3.26
Rot. Bonds3

About (3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one

(3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one (PubChem CID 14127912) has the molecular formula C12H10ClF3N2OS and a molecular weight of 322.74 g/mol. Its IUPAC name is (3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name(3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one
PubChem CID14127912
Molecular FormulaC12H10ClF3N2OS
Molecular Weight322.74 g/mol
Exact Mass322.02
IUPAC Name(3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one
SMILESO=C(/C=C1\SCCN1Cc1ccc(Cl)nc1)C(F)(F)F
InChIInChI=1S/C12H10ClF3N2OS/c13-10-2-1-8(6-17-10)7-18-3-4-20-11(18)5-9(19)12(14,15)16/h1-2,5-6H,3-4,7H2/b11-5-
InChIKeyYMJBGGDWKVPBMD-WZUFQYTHSA-N
XLogP3.26
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 53.26
H-Bond Donors ≤ 50
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 (3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one?
The IUPAC name of (3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one (CID 14127912) is (3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for (3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for (3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one is O=C(/C=C1\SCCN1Cc1ccc(Cl)nc1)C(F)(F)F.
What is the InChIKey of (3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one?
The InChIKey is YMJBGGDWKVPBMD-WZUFQYTHSA-N. The full InChI is InChI=1S/C12H10ClF3N2OS/c13-10-2-1-8(6-17-10)7-18-3-4-20-11(18)5-9(19)12(14,15)16/h1-2,5-6H,3-4,7H2/b11-5-.
What are the key properties of (3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one?
(3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one has a molecular weight of 322.74 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazolidin-2-ylidene]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 14127912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).