(3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one

C22H23ClN6OS — CID 71477495

IUPAC(3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one
SMILESCCN(CC)CN1C(=O)/C(=N/n2c(Cc3ccccc3)n[nH]c2=S)c2cc(Cl)ccc21
InChIInChI=1S/C22H23ClN6OS/c1-3-27(4-2)14-28-18-11-10-16(23)13-17(18)20(21(28)30)26-29-19(24-25-22(29)31)12-15-8-6-5-7-9-15/h5-11,13H,3-4,12,14H2,1-2H3,(H,25,31)/b26-20+
InChIKeyYZEIROKDVMGTBG-LHLOQNFPSA-N
MW454.99 g/mol
LogP4.08
Rot. Bonds7

About (3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one

(3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one (PubChem CID 71477495) has the molecular formula C22H23ClN6OS and a molecular weight of 454.99 g/mol. Its IUPAC name is (3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one
PubChem CID71477495
Molecular FormulaC22H23ClN6OS
Molecular Weight454.99 g/mol
Exact Mass454.13
IUPAC Name(3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one
SMILESCCN(CC)CN1C(=O)/C(=N/n2c(Cc3ccccc3)n[nH]c2=S)c2cc(Cl)ccc21
InChIInChI=1S/C22H23ClN6OS/c1-3-27(4-2)14-28-18-11-10-16(23)13-17(18)20(21(28)30)26-29-19(24-25-22(29)31)12-15-8-6-5-7-9-15/h5-11,13H,3-4,12,14H2,1-2H3,(H,25,31)/b26-20+
InChIKeyYZEIROKDVMGTBG-LHLOQNFPSA-N
XLogP4.08
TPSA69.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.99
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one?
The IUPAC name of (3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one (CID 71477495) is (3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one.
What is the SMILES notation for (3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one?
The canonical SMILES for (3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one is CCN(CC)CN1C(=O)/C(=N/n2c(Cc3ccccc3)n[nH]c2=S)c2cc(Cl)ccc21.
What is the InChIKey of (3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one?
The InChIKey is YZEIROKDVMGTBG-LHLOQNFPSA-N. The full InChI is InChI=1S/C22H23ClN6OS/c1-3-27(4-2)14-28-18-11-10-16(23)13-17(18)20(21(28)30)26-29-19(24-25-22(29)31)12-15-8-6-5-7-9-15/h5-11,13H,3-4,12,14H2,1-2H3,(H,25,31)/b26-20+.
What are the key properties of (3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one?
(3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one has a molecular weight of 454.99 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-benzyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)imino]-5-chloro-1-(diethylaminomethyl)indol-2-one is sourced from PubChem (CID 71477495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).