2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine

C20H16ClN7OS2 — CID 11525670

IUPAC2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc2sc(N=C(N)N)nc2c1
InChIInChI=1S/C20H16ClN7OS2/c1-20(2)16(29)27(11-4-3-10(9-22)13(21)7-11)19(30)28(20)12-5-6-15-14(8-12)25-18(31-15)26-17(23)24/h3-8H,1-2H3,(H4,23,24,25,26)
InChIKeyCIJCIFUYGAZSNJ-UHFFFAOYSA-N
MW469.98 g/mol
LogP3.64
Rot. Bonds3

About 2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine

2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine (PubChem CID 11525670) has the molecular formula C20H16ClN7OS2 and a molecular weight of 469.98 g/mol. Its IUPAC name is 2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine
PubChem CID11525670
Molecular FormulaC20H16ClN7OS2
Molecular Weight469.98 g/mol
Exact Mass469.05
IUPAC Name2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc2sc(N=C(N)N)nc2c1
InChIInChI=1S/C20H16ClN7OS2/c1-20(2)16(29)27(11-4-3-10(9-22)13(21)7-11)19(30)28(20)12-5-6-15-14(8-12)25-18(31-15)26-17(23)24/h3-8H,1-2H3,(H4,23,24,25,26)
InChIKeyCIJCIFUYGAZSNJ-UHFFFAOYSA-N
XLogP3.64
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.98
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine?
The IUPAC name of 2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine (CID 11525670) is 2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine.
What is the SMILES notation for 2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine?
The canonical SMILES for 2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine is CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1ccc2sc(N=C(N)N)nc2c1.
What is the InChIKey of 2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine?
The InChIKey is CIJCIFUYGAZSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN7OS2/c1-20(2)16(29)27(11-4-3-10(9-22)13(21)7-11)19(30)28(20)12-5-6-15-14(8-12)25-18(31-15)26-17(23)24/h3-8H,1-2H3,(H4,23,24,25,26).
What are the key properties of 2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine?
2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine has a molecular weight of 469.98 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-1,3-benzothiazol-2-yl]guanidine is sourced from PubChem (CID 11525670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).