2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione

C12H8Cl3N3O2S — CID 15262157

IUPAC2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=NNc1ncc(C2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)s1
InChIInChI=1S/C12H8Cl3N3O2S/c1-4(2)17-18-12-16-3-5(21-12)6-7(13)11(20)9(15)8(14)10(6)19/h3H,1-2H3,(H,16,18)
InChIKeyKQEKESHWNQTFNJ-UHFFFAOYSA-N
MW364.64 g/mol
LogP3.74
Rot. Bonds3

About 2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione

2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 15262157) has the molecular formula C12H8Cl3N3O2S and a molecular weight of 364.64 g/mol. Its IUPAC name is 2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID15262157
Molecular FormulaC12H8Cl3N3O2S
Molecular Weight364.64 g/mol
Exact Mass362.94
IUPAC Name2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione
SMILESCC(C)=NNc1ncc(C2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)s1
InChIInChI=1S/C12H8Cl3N3O2S/c1-4(2)17-18-12-16-3-5(21-12)6-7(13)11(20)9(15)8(14)10(6)19/h3H,1-2H3,(H,16,18)
InChIKeyKQEKESHWNQTFNJ-UHFFFAOYSA-N
XLogP3.74
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.64
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione (CID 15262157) is 2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione is CC(C)=NNc1ncc(C2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)s1.
What is the InChIKey of 2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KQEKESHWNQTFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3N3O2S/c1-4(2)17-18-12-16-3-5(21-12)6-7(13)11(20)9(15)8(14)10(6)19/h3H,1-2H3,(H,16,18).
What are the key properties of 2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 364.64 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-[2-(2-propan-2-ylidenehydrazinyl)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 15262157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).