4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine

C17H22N3O2S3+ — CID 27026491

IUPAC4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine
SMILESCSC(=C1C=NC(=[N+]2CCOCC2)S1)c1ccc(N2CCOCC2)s1
InChIInChI=1S/C17H22N3O2S3/c1-23-16(13-2-3-15(24-13)19-4-8-21-9-5-19)14-12-18-17(25-14)20-6-10-22-11-7-20/h2-3,12H,4-11H2,1H3/q+1
InChIKeyDNMFRSAMDMUXRU-UHFFFAOYSA-N
MW396.58 g/mol
LogP2.83
Rot. Bonds3

About 4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine

4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine (PubChem CID 27026491) has the molecular formula C17H22N3O2S3+ and a molecular weight of 396.58 g/mol. Its IUPAC name is 4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine
PubChem CID27026491
Molecular FormulaC17H22N3O2S3+
Molecular Weight396.58 g/mol
Exact Mass396.09
IUPAC Name4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine
SMILESCSC(=C1C=NC(=[N+]2CCOCC2)S1)c1ccc(N2CCOCC2)s1
InChIInChI=1S/C17H22N3O2S3/c1-23-16(13-2-3-15(24-13)19-4-8-21-9-5-19)14-12-18-17(25-14)20-6-10-22-11-7-20/h2-3,12H,4-11H2,1H3/q+1
InChIKeyDNMFRSAMDMUXRU-UHFFFAOYSA-N
XLogP2.83
TPSA37.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine 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-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine?
The IUPAC name of 4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine (CID 27026491) is 4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine.
What is the SMILES notation for 4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine?
The canonical SMILES for 4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine is CSC(=C1C=NC(=[N+]2CCOCC2)S1)c1ccc(N2CCOCC2)s1.
What is the InChIKey of 4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine?
The InChIKey is DNMFRSAMDMUXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N3O2S3/c1-23-16(13-2-3-15(24-13)19-4-8-21-9-5-19)14-12-18-17(25-14)20-6-10-22-11-7-20/h2-3,12H,4-11H2,1H3/q+1.
What are the key properties of 4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine?
4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine has a molecular weight of 396.58 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine is sourced from PubChem (CID 27026491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).