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

C30H26N10S2+2 — CID 54604723

IUPAC4-N-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]-2-N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESC[n+]1c(-c2ccc(/C=N\Nc3ccnc(N/N=C/c4ccc(-c5cn6ccsc6[n+]5C)cc4)n3)cc2)cn2ccsc21
InChIInChI=1S/C30H26N10S2/c1-37-25(19-39-13-15-41-29(37)39)23-7-3-21(4-8-23)17-32-35-27-11-12-31-28(34-27)36-33-18-22-5-9-24(10-6-22)26-20-40-14-16-42-30(40)38(26)2/h3-20H,1-2H3,(H2,31,34,35,36)/q+2/b32-17-,33-18+
InChIKeyQERJUWCCWJVGSS-VZIDVEFVSA-N
MW590.74 g/mol
LogP4.98
Rot. Bonds8

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

4-N-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]-2-N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine (PubChem CID 54604723) has the molecular formula C30H26N10S2+2 and a molecular weight of 590.74 g/mol. Its IUPAC name is 4-N-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]-2-N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]-2-N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine
PubChem CID54604723
Molecular FormulaC30H26N10S2+2
Molecular Weight590.74 g/mol
Exact Mass590.18
IUPAC Name4-N-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]-2-N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine
SMILESC[n+]1c(-c2ccc(/C=N\Nc3ccnc(N/N=C/c4ccc(-c5cn6ccsc6[n+]5C)cc4)n3)cc2)cn2ccsc21
InChIInChI=1S/C30H26N10S2/c1-37-25(19-39-13-15-41-29(37)39)23-7-3-21(4-8-23)17-32-35-27-11-12-31-28(34-27)36-33-18-22-5-9-24(10-6-22)26-20-40-14-16-42-30(40)38(26)2/h3-20H,1-2H3,(H2,31,34,35,36)/q+2/b32-17-,33-18+
InChIKeyQERJUWCCWJVGSS-VZIDVEFVSA-N
XLogP4.98
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.74
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]-2-N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]-2-N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine (CID 54604723) is 4-N-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]-2-N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]-2-N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]-2-N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine is C[n+]1c(-c2ccc(/C=N\Nc3ccnc(N/N=C/c4ccc(-c5cn6ccsc6[n+]5C)cc4)n3)cc2)cn2ccsc21.
What is the InChIKey of 4-N-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]-2-N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine?
The InChIKey is QERJUWCCWJVGSS-VZIDVEFVSA-N. The full InChI is InChI=1S/C30H26N10S2/c1-37-25(19-39-13-15-41-29(37)39)23-7-3-21(4-8-23)17-32-35-27-11-12-31-28(34-27)36-33-18-22-5-9-24(10-6-22)26-20-40-14-16-42-30(40)38(26)2/h3-20H,1-2H3,(H2,31,34,35,36)/q+2/b32-17-,33-18+.
What are the key properties of 4-N-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]-2-N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine?
4-N-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]-2-N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine has a molecular weight of 590.74 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(Z)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]-2-N-[(E)-[4-(7-methylimidazo[2,1-b][1,3]thiazol-7-ium-6-yl)phenyl]methylideneamino]pyrimidine-2,4-diamine is sourced from PubChem (CID 54604723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).