bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc

C32H20Br4N4O2S2Zn — CID 6798239

IUPACbis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc
SMILESO=C1C(Br)=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.O=C1C(Br)=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.[Zn]
InChIInChI=1S/2C16H10Br2N2OS.Zn/c2*17-12-6-11(15(21)13(18)7-12)8-19-16-20-14(9-22-16)10-4-2-1-3-5-10;/h2*1-9H,(H,19,20);
InChIKeyXEYURSQILZMTES-UHFFFAOYSA-N
MW941.68 g/mol
LogP10.49
Rot. Bonds6

About bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc

bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc (PubChem CID 6798239) has the molecular formula C32H20Br4N4O2S2Zn and a molecular weight of 941.68 g/mol. Its IUPAC name is bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc.

Molecular Properties

Compound Namebis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc
PubChem CID6798239
Molecular FormulaC32H20Br4N4O2S2Zn
Molecular Weight941.68 g/mol
Exact Mass935.71
IUPAC Namebis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc
SMILESO=C1C(Br)=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.O=C1C(Br)=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.[Zn]
InChIInChI=1S/2C16H10Br2N2OS.Zn/c2*17-12-6-11(15(21)13(18)7-12)8-19-16-20-14(9-22-16)10-4-2-1-3-5-10;/h2*1-9H,(H,19,20);
InChIKeyXEYURSQILZMTES-UHFFFAOYSA-N
XLogP10.49
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.68
LogP ≤ 510.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel
CID 6787817
bis((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc
CID 5476711
bis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel
CID 6826302
bis((2Z)-2-[[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]naphthalen-1-one);nickel
CID 11578789
2-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexan-1-one
CID 5080547
4-phenyl-1,3-thiazole-2-carbaldehyde
CID 3538814
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293
5-[[[4-(3-bromophenyl)-1,3-thiazol-2-yl]amino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 4616431
2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethanol
CID 15573942
4-bromo-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 988802
[[(4-phenyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 19992029
2-(dimethylsulfamoylamino)-4-phenyl-1,3-thiazole
CID 18870688

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc?
The IUPAC name of bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc (CID 6798239) is bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc.
What is the SMILES notation for bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc?
The canonical SMILES for bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc is O=C1C(Br)=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.O=C1C(Br)=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.[Zn].
What is the InChIKey of bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc?
The InChIKey is XEYURSQILZMTES-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H10Br2N2OS.Zn/c2*17-12-6-11(15(21)13(18)7-12)8-19-16-20-14(9-22-16)10-4-2-1-3-5-10;/h2*1-9H,(H,19,20);.
What are the key properties of bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc?
bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc has a molecular weight of 941.68 g/mol, XLogP of 10.49, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc is sourced from PubChem (CID 6798239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).