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

C32H22Br2N4NiO2S2 — CID 6826302

IUPACbis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel
SMILESO=C1C=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.O=C1C=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.[Ni]
InChIInChI=1S/2C16H11BrN2OS.Ni/c2*17-13-6-7-15(20)12(8-13)9-18-16-19-14(10-21-16)11-4-2-1-3-5-11;/h2*1-10H,(H,18,19);
InChIKeyWHTBXNPNRXSDNK-UHFFFAOYSA-N
MW777.19 g/mol
LogP9.04
Rot. Bonds6

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

bis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel (PubChem CID 6826302) has the molecular formula C32H22Br2N4NiO2S2 and a molecular weight of 777.19 g/mol. Its IUPAC name is bis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel.

Molecular Properties

Compound Namebis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel
PubChem CID6826302
Molecular FormulaC32H22Br2N4NiO2S2
Molecular Weight777.19 g/mol
Exact Mass773.89
IUPAC Namebis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel
SMILESO=C1C=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.O=C1C=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.[Ni]
InChIInChI=1S/2C16H11BrN2OS.Ni/c2*17-13-6-7-15(20)12(8-13)9-18-16-19-14(10-21-16)11-4-2-1-3-5-11;/h2*1-10H,(H,18,19);
InChIKeyWHTBXNPNRXSDNK-UHFFFAOYSA-N
XLogP9.04
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.19
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc
CID 5476711
bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel
CID 6787817
bis(2,4-dibromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc
CID 6798239
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
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
2-[(4-phenyl-1,3-thiazol-2-yl)amino]isoindole-1,3-dione
CID 1497763
[[(4-phenyl-1,3-thiazol-2-yl)amino]-phosphonomethyl]phosphonic acid
CID 19992029
4-phenyl-1,3-thiazole-2-carbaldehyde
CID 3538814

Frequently Asked Questions

What is the IUPAC name of bis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel?
The IUPAC name of bis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel (CID 6826302) is bis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel.
What is the SMILES notation for bis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel?
The canonical SMILES for bis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel is O=C1C=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.O=C1C=CC(Br)=CC1=CNc1nc(-c2ccccc2)cs1.[Ni].
What is the InChIKey of bis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel?
The InChIKey is WHTBXNPNRXSDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H11BrN2OS.Ni/c2*17-13-6-7-15(20)12(8-13)9-18-16-19-14(10-21-16)11-4-2-1-3-5-11;/h2*1-10H,(H,18,19);.
What are the key properties of bis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel?
bis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel has a molecular weight of 777.19 g/mol, XLogP of 9.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);nickel is sourced from PubChem (CID 6826302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).