methyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate

C20H19N5O2S2 — CID 11189476

IUPACmethyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate
SMILESCCCN(/C(=N/c1ccc(C(=O)OC)cc1)NC#N)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C20H19N5O2S2/c1-3-10-25(15-8-9-16-17(11-15)29-20(28)24-16)19(22-12-21)23-14-6-4-13(5-7-14)18(26)27-2/h4-9,11H,3,10H2,1-2H3,(H,22,23)(H,24,28)
InChIKeyJCFFKPFGEAOHOT-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.72
Rot. Bonds5

About methyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate

methyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate (PubChem CID 11189476) has the molecular formula C20H19N5O2S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is methyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate
PubChem CID11189476
Molecular FormulaC20H19N5O2S2
Molecular Weight425.54 g/mol
Exact Mass425.10
IUPAC Namemethyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate
SMILESCCCN(/C(=N/c1ccc(C(=O)OC)cc1)NC#N)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C20H19N5O2S2/c1-3-10-25(15-8-9-16-17(11-15)29-20(28)24-16)19(22-12-21)23-14-6-4-13(5-7-14)18(26)27-2/h4-9,11H,3,10H2,1-2H3,(H,22,23)(H,24,28)
InChIKeyJCFFKPFGEAOHOT-UHFFFAOYSA-N
XLogP4.72
TPSA93.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate?
The IUPAC name of methyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate (CID 11189476) is methyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate.
What is the SMILES notation for methyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate?
The canonical SMILES for methyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate is CCCN(/C(=N/c1ccc(C(=O)OC)cc1)NC#N)c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of methyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate?
The InChIKey is JCFFKPFGEAOHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S2/c1-3-10-25(15-8-9-16-17(11-15)29-20(28)24-16)19(22-12-21)23-14-6-4-13(5-7-14)18(26)27-2/h4-9,11H,3,10H2,1-2H3,(H,22,23)(H,24,28).
What are the key properties of methyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate?
methyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate has a molecular weight of 425.54 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(cyanoamino)-[propyl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)amino]methylidene]amino]benzoate is sourced from PubChem (CID 11189476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).