N-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide

C17H16N4O2S — CID 6285853

IUPACN-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide
SMILESC/C(CCn1c(=O)sc2ccccc21)=N/NC(=O)c1ccncc1
InChIInChI=1S/C17H16N4O2S/c1-12(19-20-16(22)13-6-9-18-10-7-13)8-11-21-14-4-2-3-5-15(14)24-17(21)23/h2-7,9-10H,8,11H2,1H3,(H,20,22)/b19-12-
InChIKeyRUQUPZNQLRJFJR-UNOMPAQXSA-N
MW340.41 g/mol
LogP2.65
Rot. Bonds5

About N-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide

N-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide (PubChem CID 6285853) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is N-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide
PubChem CID6285853
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC NameN-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide
SMILESC/C(CCn1c(=O)sc2ccccc21)=N/NC(=O)c1ccncc1
InChIInChI=1S/C17H16N4O2S/c1-12(19-20-16(22)13-6-9-18-10-7-13)8-11-21-14-4-2-3-5-15(14)24-17(21)23/h2-7,9-10H,8,11H2,1H3,(H,20,22)/b19-12-
InChIKeyRUQUPZNQLRJFJR-UNOMPAQXSA-N
XLogP2.65
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide (CID 6285853) is N-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide is C/C(CCn1c(=O)sc2ccccc21)=N/NC(=O)c1ccncc1.
What is the InChIKey of N-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide?
The InChIKey is RUQUPZNQLRJFJR-UNOMPAQXSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-12(19-20-16(22)13-6-9-18-10-7-13)8-11-21-14-4-2-3-5-15(14)24-17(21)23/h2-7,9-10H,8,11H2,1H3,(H,20,22)/b19-12-.
What are the key properties of N-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide?
N-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide has a molecular weight of 340.41 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-(2-oxo-1,3-benzothiazol-3-yl)butan-2-ylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 6285853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).