N-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide

C25H20N4O2S — CID 4581560

IUPACN-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H20N4O2S/c1-15(30)26-18-13-11-17(12-14-18)23-21(24-27-19-9-5-6-10-20(19)32-24)22(28-25(31)29-23)16-7-3-2-4-8-16/h2-14,23H,1H3,(H,26,30)(H2,28,29,31)
InChIKeyFYTIIWIERRXYRQ-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.18
Rot. Bonds4

About N-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide

N-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide (PubChem CID 4581560) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide
PubChem CID4581560
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC NameN-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H20N4O2S/c1-15(30)26-18-13-11-17(12-14-18)23-21(24-27-19-9-5-6-10-20(19)32-24)22(28-25(31)29-23)16-7-3-2-4-8-16/h2-14,23H,1H3,(H,26,30)(H2,28,29,31)
InChIKeyFYTIIWIERRXYRQ-UHFFFAOYSA-N
XLogP5.18
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide (CID 4581560) is N-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is FYTIIWIERRXYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-15(30)26-18-13-11-17(12-14-18)23-21(24-27-19-9-5-6-10-20(19)32-24)22(28-25(31)29-23)16-7-3-2-4-8-16/h2-14,23H,1H3,(H,26,30)(H2,28,29,31).
What are the key properties of N-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide?
N-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 440.53 g/mol, XLogP of 5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(1,3-benzothiazol-2-yl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 4581560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).