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

C12H7Cl3N2O2S — CID 13442296

IUPAC2,3,5-trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione
SMILESC=CCNc1ncc(C2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)s1
InChIInChI=1S/C12H7Cl3N2O2S/c1-2-3-16-12-17-4-5(20-12)6-7(13)11(19)9(15)8(14)10(6)18/h2,4H,1,3H2,(H,16,17)
InChIKeyDXEZOBURHMSKPF-UHFFFAOYSA-N
MW349.63 g/mol
LogP3.53
Rot. Bonds4

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

2,3,5-trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 13442296) has the molecular formula C12H7Cl3N2O2S and a molecular weight of 349.63 g/mol. Its IUPAC name is 2,3,5-trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,3,5-trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID13442296
Molecular FormulaC12H7Cl3N2O2S
Molecular Weight349.63 g/mol
Exact Mass347.93
IUPAC Name2,3,5-trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione
SMILESC=CCNc1ncc(C2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)s1
InChIInChI=1S/C12H7Cl3N2O2S/c1-2-3-16-12-17-4-5(20-12)6-7(13)11(19)9(15)8(14)10(6)18/h2,4H,1,3H2,(H,16,17)
InChIKeyDXEZOBURHMSKPF-UHFFFAOYSA-N
XLogP3.53
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.63
LogP ≤ 53.53
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,3,5-trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione (CID 13442296) is 2,3,5-trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,3,5-trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,3,5-trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione is C=CCNc1ncc(C2=C(Cl)C(=O)C(Cl)=C(Cl)C2=O)s1.
What is the InChIKey of 2,3,5-trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is DXEZOBURHMSKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl3N2O2S/c1-2-3-16-12-17-4-5(20-12)6-7(13)11(19)9(15)8(14)10(6)18/h2,4H,1,3H2,(H,16,17).
What are the key properties of 2,3,5-trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione?
2,3,5-trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 349.63 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trichloro-6-[2-(prop-2-enylamino)-1,3-thiazol-5-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 13442296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).