[(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate

C18H18N4O4S4 — CID 91064273

IUPAC[(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate
SMILESCn1/c(=N/N=c2/sc3cc(OS(C)=O)ccc3n2C)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H18N4O4S4/c1-21-13-7-5-11(26-29(3)23)9-15(13)27-17(21)19-20-18-22(2)14-8-6-12(30(4,24)25)10-16(14)28-18/h5-10H,1-4H3/b19-17+,20-18-
InChIKeyXGWIMSCRVBEGJQ-NADBREJJSA-N
MW482.63 g/mol
LogP2.29
Rot. Bonds4

About [(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate

[(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate (PubChem CID 91064273) has the molecular formula C18H18N4O4S4 and a molecular weight of 482.63 g/mol. Its IUPAC name is [(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate.

Molecular Properties

Compound Name[(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate
PubChem CID91064273
Molecular FormulaC18H18N4O4S4
Molecular Weight482.63 g/mol
Exact Mass482.02
IUPAC Name[(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate
SMILESCn1/c(=N/N=c2/sc3cc(OS(C)=O)ccc3n2C)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C18H18N4O4S4/c1-21-13-7-5-11(26-29(3)23)9-15(13)27-17(21)19-20-18-22(2)14-8-6-12(30(4,24)25)10-16(14)28-18/h5-10H,1-4H3/b19-17+,20-18-
InChIKeyXGWIMSCRVBEGJQ-NADBREJJSA-N
XLogP2.29
TPSA95.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5252740
N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)-4-pentoxybenzamide
CID 4119286
2,5-dichloro-N-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3563157
4-N-[(E)-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-1-N-methylcyclohexa-2,5-diene-1,4-diimine
CID 20677967
4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892187
2,5-dimethoxy-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 16848947
N-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16934498
(6-ethoxy-3-methyl-1,3-benzothiazol-2-ylidene)hydrazine
CID 54058185
(NZ)-4-methoxy-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937438
N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891914
2-bromo-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzamide
CID 3562310
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 4049895

Frequently Asked Questions

What is the IUPAC name of [(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate?
The IUPAC name of [(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate (CID 91064273) is [(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate.
What is the SMILES notation for [(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate?
The canonical SMILES for [(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate is Cn1/c(=N/N=c2/sc3cc(OS(C)=O)ccc3n2C)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of [(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate?
The InChIKey is XGWIMSCRVBEGJQ-NADBREJJSA-N. The full InChI is InChI=1S/C18H18N4O4S4/c1-21-13-7-5-11(26-29(3)23)9-15(13)27-17(21)19-20-18-22(2)14-8-6-12(30(4,24)25)10-16(14)28-18/h5-10H,1-4H3/b19-17+,20-18-.
What are the key properties of [(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate?
[(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate has a molecular weight of 482.63 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3-methyl-2-[(Z)-(3-methyl-6-methylsulfonyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]-1,3-benzothiazol-6-yl] methanesulfinate is sourced from PubChem (CID 91064273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).