2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione

C13H9Cl3N2O2S — CID 1239479

IUPAC2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C(c2cnc(N3CCCC3)s2)=C1Cl
InChIInChI=1S/C13H9Cl3N2O2S/c14-8-7(11(19)9(15)10(16)12(8)20)6-5-17-13(21-6)18-3-1-2-4-18/h5H,1-4H2
InChIKeyVXJBLJJLKNYOMF-UHFFFAOYSA-N
MW363.65 g/mol
LogP3.53
Rot. Bonds2

About 2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione

2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 1239479) has the molecular formula C13H9Cl3N2O2S and a molecular weight of 363.65 g/mol. Its IUPAC name is 2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione
PubChem CID1239479
Molecular FormulaC13H9Cl3N2O2S
Molecular Weight363.65 g/mol
Exact Mass361.95
IUPAC Name2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C(Cl)=C(Cl)C(=O)C(c2cnc(N3CCCC3)s2)=C1Cl
InChIInChI=1S/C13H9Cl3N2O2S/c14-8-7(11(19)9(15)10(16)12(8)20)6-5-17-13(21-6)18-3-1-2-4-18/h5H,1-4H2
InChIKeyVXJBLJJLKNYOMF-UHFFFAOYSA-N
XLogP3.53
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.65
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,5-Dichloro-3-piperidin-1-yl-6-(2-piperidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione
CID 406171
2,5-Dichloro-3-(4-methyl-1-piperazinyl)-6-[2-(1-piperidinyl)-1,3-thiazol-5-yl]benzo-1,4-quinone
CID 1002249
2,5-Dichloro-3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(1-pyrrolidinyl)benzo-1,4-quinone
CID 1002248
2-Dimethylamino-5-(3,5,6-trichloro-1,4-benzoquinon-2-yl)thiazole
CID 845363
2-Amino-5-(3,5,6-trichloro-1,4-benzoquinon-2-yl)thiazole
CID 13442291
2,6-Dichloro-1,4-benzoquin one
CID 406188
2-(i-Propylidenehydrazino)-5-(3,5,6-trichloro-1,4-benzoquinon-2-yl)thiazole
CID 15262157
2,5-Bis(2-aminothiazol-5-yl)-3,6-dichloro-1,4-benzoquinone
CID 129709666
2-(2-Aminothiazol-5-yl)-3,6-dichloro-5-diethylaminoethenyl-1,4-benzoquinone
CID 129869925
5-(5-Amino-3,6-dichloro-1,4-benzoquinon-2-yl)-2-dimethylaminothiazole
CID 129871189
2-Piperidino-5(3,6-trichloro-1,4-benzoquinon-2-yl)thiazole
CID 406170
2,3,5-Trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione
CID 13442296

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione (CID 1239479) is 2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione is O=C1C(Cl)=C(Cl)C(=O)C(c2cnc(N3CCCC3)s2)=C1Cl.
What is the InChIKey of 2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is VXJBLJJLKNYOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N2O2S/c14-8-7(11(19)9(15)10(16)12(8)20)6-5-17-13(21-6)18-3-1-2-4-18/h5H,1-4H2.
What are the key properties of 2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione?
2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 363.65 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 1239479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).