N-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

C23H19N5O3S — CID 19158486

IUPACN-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
SMILESCc1c(C(=O)Nc2nc3ccccc3s2)oc2c1/C(=N/NC(=O)c1cccnc1)CCC2
InChIInChI=1S/C23H19N5O3S/c1-13-19-16(27-28-21(29)14-6-5-11-24-12-14)8-4-9-17(19)31-20(13)22(30)26-23-25-15-7-2-3-10-18(15)32-23/h2-3,5-7,10-12H,4,8-9H2,1H3,(H,28,29)(H,25,26,30)/b27-16+
InChIKeyMYMDAUADQMLMBJ-JVWAILMASA-N
MW445.50 g/mol
LogP4.32
Rot. Bonds4

About N-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide

N-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (PubChem CID 19158486) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is N-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
PubChem CID19158486
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC NameN-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
SMILESCc1c(C(=O)Nc2nc3ccccc3s2)oc2c1/C(=N/NC(=O)c1cccnc1)CCC2
InChIInChI=1S/C23H19N5O3S/c1-13-19-16(27-28-21(29)14-6-5-11-24-12-14)8-4-9-17(19)31-20(13)22(30)26-23-25-15-7-2-3-10-18(15)32-23/h2-3,5-7,10-12H,4,8-9H2,1H3,(H,28,29)(H,25,26,30)/b27-16+
InChIKeyMYMDAUADQMLMBJ-JVWAILMASA-N
XLogP4.32
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide (CID 19158486) is N-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is Cc1c(C(=O)Nc2nc3ccccc3s2)oc2c1/C(=N/NC(=O)c1cccnc1)CCC2.
What is the InChIKey of N-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
The InChIKey is MYMDAUADQMLMBJ-JVWAILMASA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-13-19-16(27-28-21(29)14-6-5-11-24-12-14)8-4-9-17(19)31-20(13)22(30)26-23-25-15-7-2-3-10-18(15)32-23/h2-3,5-7,10-12H,4,8-9H2,1H3,(H,28,29)(H,25,26,30)/b27-16+.
What are the key properties of N-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide?
N-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide has a molecular weight of 445.50 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(1,3-benzothiazol-2-ylcarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide is sourced from PubChem (CID 19158486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).