(E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

C25H19N5OS — CID 2350656

IUPAC(E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESCc1nc2ccc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccnc3)cc2s1
InChIInChI=1S/C25H19N5OS/c1-17-27-22-11-10-20(14-23(22)32-17)28-24(31)12-9-19-16-30(21-7-3-2-4-8-21)29-25(19)18-6-5-13-26-15-18/h2-16H,1H3,(H,28,31)/b12-9+
InChIKeyARRATKXIHBQFRF-FMIVXFBMSA-N
MW437.53 g/mol
LogP5.50
Rot. Bonds5

About (E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide

(E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 2350656) has the molecular formula C25H19N5OS and a molecular weight of 437.53 g/mol. Its IUPAC name is (E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
PubChem CID2350656
Molecular FormulaC25H19N5OS
Molecular Weight437.53 g/mol
Exact Mass437.13
IUPAC Name(E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
SMILESCc1nc2ccc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccnc3)cc2s1
InChIInChI=1S/C25H19N5OS/c1-17-27-22-11-10-20(14-23(22)32-17)28-24(31)12-9-19-16-30(21-7-3-2-4-8-21)29-25(19)18-6-5-13-26-15-18/h2-16H,1H3,(H,28,31)/b12-9+
InChIKeyARRATKXIHBQFRF-FMIVXFBMSA-N
XLogP5.50
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.53
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide (CID 2350656) is (E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is Cc1nc2ccc(NC(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccnc3)cc2s1.
What is the InChIKey of (E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is ARRATKXIHBQFRF-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H19N5OS/c1-17-27-22-11-10-20(14-23(22)32-17)28-24(31)12-9-19-16-30(21-7-3-2-4-8-21)29-25(19)18-6-5-13-26-15-18/h2-16H,1H3,(H,28,31)/b12-9+.
What are the key properties of (E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 437.53 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 2350656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).