(E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine

C30H30N8S2+2 — CID 54608633

IUPAC(E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine
SMILESCn1c(-c2ccc(/C=N\N3CCN(/N=C/c4ccc(-c5c[n+]6ccsc6n5C)cc4)CC3)cc2)c[n+]2ccsc12
InChIInChI=1S/C30H30N8S2/c1-33-27(21-35-15-17-39-29(33)35)25-7-3-23(4-8-25)19-31-37-11-13-38(14-12-37)32-20-24-5-9-26(10-6-24)28-22-36-16-18-40-30(36)34(28)2/h3-10,15-22H,11-14H2,1-2H3/q+2/b31-19-,32-20+
InChIKeyARQGOPWWOWLLRE-QXLZFTBOSA-N
MW566.76 g/mol
LogP4.28
Rot. Bonds6

About (E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine

(E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine (PubChem CID 54608633) has the molecular formula C30H30N8S2+2 and a molecular weight of 566.76 g/mol. Its IUPAC name is (E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine.

Molecular Properties

Compound Name(E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine
PubChem CID54608633
Molecular FormulaC30H30N8S2+2
Molecular Weight566.76 g/mol
Exact Mass566.20
IUPAC Name(E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine
SMILESCn1c(-c2ccc(/C=N\N3CCN(/N=C/c4ccc(-c5c[n+]6ccsc6n5C)cc4)CC3)cc2)c[n+]2ccsc12
InChIInChI=1S/C30H30N8S2/c1-33-27(21-35-15-17-39-29(33)35)25-7-3-23(4-8-25)19-31-37-11-13-38(14-12-37)32-20-24-5-9-26(10-6-24)28-22-36-16-18-40-30(36)34(28)2/h3-10,15-22H,11-14H2,1-2H3/q+2/b31-19-,32-20+
InChIKeyARQGOPWWOWLLRE-QXLZFTBOSA-N
XLogP4.28
TPSA49.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.76
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine?
The IUPAC name of (E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine (CID 54608633) is (E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine.
What is the SMILES notation for (E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine?
The canonical SMILES for (E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine is Cn1c(-c2ccc(/C=N\N3CCN(/N=C/c4ccc(-c5c[n+]6ccsc6n5C)cc4)CC3)cc2)c[n+]2ccsc12.
What is the InChIKey of (E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine?
The InChIKey is ARQGOPWWOWLLRE-QXLZFTBOSA-N. The full InChI is InChI=1S/C30H30N8S2/c1-33-27(21-35-15-17-39-29(33)35)25-7-3-23(4-8-25)19-31-37-11-13-38(14-12-37)32-20-24-5-9-26(10-6-24)28-22-36-16-18-40-30(36)34(28)2/h3-10,15-22H,11-14H2,1-2H3/q+2/b31-19-,32-20+.
What are the key properties of (E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine?
(E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine has a molecular weight of 566.76 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]-N-[4-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-4-ium-6-yl)phenyl]methylideneamino]piperazin-1-yl]methanimine is sourced from PubChem (CID 54608633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).