4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate

C22H27ClN6O7S3 — CID 43833583

IUPAC4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate
SMILESC1=NC(=[N+]2CCOCC2)SC1=C(c1cnc(N2CCOCC2)s1)c1cnc(N2CCOCC2)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H27N6O3S3.ClHO4/c1-7-29-8-2-26(1)20-23-13-16(32-20)19(17-14-24-21(33-17)27-3-9-30-10-4-27)18-15-25-22(34-18)28-5-11-31-12-6-28;2-1(3,4)5/h13-15H,1-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyHILJUFDBXMOITL-UHFFFAOYSA-M
MW619.15 g/mol
LogP-2.51
Rot. Bonds4

About 4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate

4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate (PubChem CID 43833583) has the molecular formula C22H27ClN6O7S3 and a molecular weight of 619.15 g/mol. Its IUPAC name is 4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate.

Molecular Properties

Compound Name4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate
PubChem CID43833583
Molecular FormulaC22H27ClN6O7S3
Molecular Weight619.15 g/mol
Exact Mass618.08
IUPAC Name4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate
SMILESC1=NC(=[N+]2CCOCC2)SC1=C(c1cnc(N2CCOCC2)s1)c1cnc(N2CCOCC2)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H27N6O3S3.ClHO4/c1-7-29-8-2-26(1)20-23-13-16(32-20)19(17-14-24-21(33-17)27-3-9-30-10-4-27)18-15-25-22(34-18)28-5-11-31-12-6-28;2-1(3,4)5/h13-15H,1-12H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyHILJUFDBXMOITL-UHFFFAOYSA-M
XLogP-2.51
TPSA167.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.15
LogP ≤ 5-2.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate?
The IUPAC name of 4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate (CID 43833583) is 4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate.
What is the SMILES notation for 4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate?
The canonical SMILES for 4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate is C1=NC(=[N+]2CCOCC2)SC1=C(c1cnc(N2CCOCC2)s1)c1cnc(N2CCOCC2)s1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate?
The InChIKey is HILJUFDBXMOITL-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H27N6O3S3.ClHO4/c1-7-29-8-2-26(1)20-23-13-16(32-20)19(17-14-24-21(33-17)27-3-9-30-10-4-27)18-15-25-22(34-18)28-5-11-31-12-6-28;2-1(3,4)5/h13-15H,1-12H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate?
4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate has a molecular weight of 619.15 g/mol, XLogP of -2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[bis(2-morpholin-4-yl-1,3-thiazol-5-yl)methylidene]-1,3-thiazol-2-ylidene]morpholin-4-ium perchlorate is sourced from PubChem (CID 43833583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).