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

C32H22Br2N4O2S2Zn — CID 5476711

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

bis((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc (PubChem CID 5476711) has the molecular formula C32H22Br2N4O2S2Zn and a molecular weight of 783.89 g/mol. Its IUPAC name is bis((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc.

Molecular Properties

• Compound Name: bis((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc
• PubChem CID: 5476711
• Molecular Formula: C32H22Br2N4O2S2Zn
• Molecular Weight: 783.89 g/mol
• Exact Mass: 779.88
• IUPAC Name: bis((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc
• SMILES: O=C1C=CC(Br)=C/C1=C/Nc1nc(-c2ccccc2)cs1.O=C1C=CC(Br)=C/C1=C/Nc1nc(-c2ccccc2)cs1.[Zn]
• InChI: InChI=1S/2C16H11BrN2OS.Zn/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);/b2*12-9-
• InChIKey: JMTQHIVLCFGGHW-PIQLPZBWSA-N
• XLogP: 9.04
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.89
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc?

The IUPAC name of bis((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc (CID 5476711) is bis((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc.

What is the SMILES notation for bis((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc?

The canonical SMILES for bis((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc is O=C1C=CC(Br)=C/C1=C/Nc1nc(-c2ccccc2)cs1.O=C1C=CC(Br)=C/C1=C/Nc1nc(-c2ccccc2)cs1.[Zn].

What is the InChIKey of bis((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc?

The InChIKey is JMTQHIVLCFGGHW-PIQLPZBWSA-N. The full InChI is InChI=1S/2C16H11BrN2OS.Zn/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);/b2*12-9-;.

What are the key properties of bis((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc?

bis((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc has a molecular weight of 783.89 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((6Z)-4-bromo-6-[[(4-phenyl-1,3-thiazol-2-yl)amino]methylidene]cyclohexa-2,4-dien-1-one);zinc is sourced from PubChem (CID 5476711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).