2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile

C25H23N3O2S2 — CID 158403059

IUPAC2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile
SMILESCOc1c(C#N)cc(C(=O)N2CSc3ccccc32)cc1C1CC1.Nc1ccccc1S
InChIInChI=1S/C19H16N2O2S.C6H7NS/c1-23-18-14(10-20)8-13(9-15(18)12-6-7-12)19(22)21-11-24-17-5-3-2-4-16(17)21;7-5-3-1-2-4-6(5)8/h2-5,8-9,12H,6-7,11H2,1H3;1-4,8H,7H2
InChIKeyGYIMEXZUZVWOTN-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.71
Rot. Bonds3

About 2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile

2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile (PubChem CID 158403059) has the molecular formula C25H23N3O2S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile.

Molecular Properties

Compound Name2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile
PubChem CID158403059
Molecular FormulaC25H23N3O2S2
Molecular Weight461.61 g/mol
Exact Mass461.12
IUPAC Name2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile
SMILESCOc1c(C#N)cc(C(=O)N2CSc3ccccc32)cc1C1CC1.Nc1ccccc1S
InChIInChI=1S/C19H16N2O2S.C6H7NS/c1-23-18-14(10-20)8-13(9-15(18)12-6-7-12)19(22)21-11-24-17-5-3-2-4-16(17)21;7-5-3-1-2-4-6(5)8/h2-5,8-9,12H,6-7,11H2,1H3;1-4,8H,7H2
InChIKeyGYIMEXZUZVWOTN-UHFFFAOYSA-N
XLogP5.71
TPSA79.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile?
The IUPAC name of 2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile (CID 158403059) is 2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile.
What is the SMILES notation for 2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile?
The canonical SMILES for 2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile is COc1c(C#N)cc(C(=O)N2CSc3ccccc32)cc1C1CC1.Nc1ccccc1S.
What is the InChIKey of 2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile?
The InChIKey is GYIMEXZUZVWOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S.C6H7NS/c1-23-18-14(10-20)8-13(9-15(18)12-6-7-12)19(22)21-11-24-17-5-3-2-4-16(17)21;7-5-3-1-2-4-6(5)8/h2-5,8-9,12H,6-7,11H2,1H3;1-4,8H,7H2.
What are the key properties of 2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile?
2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile has a molecular weight of 461.61 g/mol, XLogP of 5.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenethiol;5-(2H-1,3-benzothiazole-3-carbonyl)-3-cyclopropyl-2-methoxybenzonitrile is sourced from PubChem (CID 158403059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).