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

C17H22IN3O2S3 — CID 43833609

IUPAC4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide
SMILESCS/C(=C1/C=NC(=[N+]2CCOCC2)S1)c1ccc(N2CCOCC2)s1.[I-]
InChIInChI=1S/C17H22N3O2S3.HI/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;1H/q+1;/p-1
InChIKeyFLCLBWWIZVWNRS-UHFFFAOYSA-M
MW523.49 g/mol
LogP-0.16
Rot. Bonds3

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

4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide (PubChem CID 43833609) has the molecular formula C17H22IN3O2S3 and a molecular weight of 523.49 g/mol. Its IUPAC name is 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide.

Molecular Properties

Compound Name4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide
PubChem CID43833609
Molecular FormulaC17H22IN3O2S3
Molecular Weight523.49 g/mol
Exact Mass522.99
IUPAC Name4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide
SMILESCS/C(=C1/C=NC(=[N+]2CCOCC2)S1)c1ccc(N2CCOCC2)s1.[I-]
InChIInChI=1S/C17H22N3O2S3.HI/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;1H/q+1;/p-1
InChIKeyFLCLBWWIZVWNRS-UHFFFAOYSA-M
XLogP-0.16
TPSA37.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide?
The IUPAC name of 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide (CID 43833609) is 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide.
What is the SMILES notation for 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide?
The canonical SMILES for 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide is CS/C(=C1/C=NC(=[N+]2CCOCC2)S1)c1ccc(N2CCOCC2)s1.[I-].
What is the InChIKey of 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide?
The InChIKey is FLCLBWWIZVWNRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22N3O2S3.HI/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;1H/q+1;/p-1.
What are the key properties of 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide?
4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide has a molecular weight of 523.49 g/mol, XLogP of -0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(Z)-methylsulfanyl-(2-morpholin-4-ium-4-ylidene-1,3-thiazol-5-ylidene)methyl]thiophen-2-yl]morpholine iodide is sourced from PubChem (CID 43833609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).