3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione

C13H12Cl2N2O2S2 — CID 1488943

IUPAC3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione
SMILESCC(=O)C(Cc1cnc(Cl)s1)(Cc1cnc(Cl)s1)C(C)=O
InChIInChI=1S/C13H12Cl2N2O2S2/c1-7(18)13(8(2)19,3-9-5-16-11(14)20-9)4-10-6-17-12(15)21-10/h5-6H,3-4H2,1-2H3
InChIKeyTUOJTSZNNZGPEZ-UHFFFAOYSA-N
MW363.29 g/mol
LogP3.86
Rot. Bonds6

About 3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione

3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione (PubChem CID 1488943) has the molecular formula C13H12Cl2N2O2S2 and a molecular weight of 363.29 g/mol. Its IUPAC name is 3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione
PubChem CID1488943
Molecular FormulaC13H12Cl2N2O2S2
Molecular Weight363.29 g/mol
Exact Mass361.97
IUPAC Name3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione
SMILESCC(=O)C(Cc1cnc(Cl)s1)(Cc1cnc(Cl)s1)C(C)=O
InChIInChI=1S/C13H12Cl2N2O2S2/c1-7(18)13(8(2)19,3-9-5-16-11(14)20-9)4-10-6-17-12(15)21-10/h5-6H,3-4H2,1-2H3
InChIKeyTUOJTSZNNZGPEZ-UHFFFAOYSA-N
XLogP3.86
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione?
The IUPAC name of 3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione (CID 1488943) is 3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione.
What is the SMILES notation for 3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione?
The canonical SMILES for 3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione is CC(=O)C(Cc1cnc(Cl)s1)(Cc1cnc(Cl)s1)C(C)=O.
What is the InChIKey of 3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione?
The InChIKey is TUOJTSZNNZGPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S2/c1-7(18)13(8(2)19,3-9-5-16-11(14)20-9)4-10-6-17-12(15)21-10/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione?
3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione has a molecular weight of 363.29 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[(2-chloro-1,3-thiazol-5-yl)methyl]pentane-2,4-dione is sourced from PubChem (CID 1488943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).