5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one

C31H25N3O3S — CID 3662704

IUPAC5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1ccc(C2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3s2)cc1OCc1ccccc1
InChIInChI=1S/C31H25N3O3S/c1-36-24-17-16-22(18-25(24)37-19-20-10-4-2-5-11-20)29-27(30-32-23-14-8-9-15-26(23)38-30)28(33-31(35)34-29)21-12-6-3-7-13-21/h2-18,29H,19H2,1H3,(H2,33,34,35)
InChIKeyCTYVMWYYCFPHRY-UHFFFAOYSA-N
MW519.63 g/mol
LogP6.81
Rot. Bonds7

About 5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one

5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 3662704) has the molecular formula C31H25N3O3S and a molecular weight of 519.63 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID3662704
Molecular FormulaC31H25N3O3S
Molecular Weight519.63 g/mol
Exact Mass519.16
IUPAC Name5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one
SMILESCOc1ccc(C2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3s2)cc1OCc1ccccc1
InChIInChI=1S/C31H25N3O3S/c1-36-24-17-16-22(18-25(24)37-19-20-10-4-2-5-11-20)29-27(30-32-23-14-8-9-15-26(23)38-30)28(33-31(35)34-29)21-12-6-3-7-13-21/h2-18,29H,19H2,1H3,(H2,33,34,35)
InChIKeyCTYVMWYYCFPHRY-UHFFFAOYSA-N
XLogP6.81
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one (CID 3662704) is 5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is COc1ccc(C2NC(=O)NC(c3ccccc3)=C2c2nc3ccccc3s2)cc1OCc1ccccc1.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is CTYVMWYYCFPHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O3S/c1-36-24-17-16-22(18-25(24)37-19-20-10-4-2-5-11-20)29-27(30-32-23-14-8-9-15-26(23)38-30)28(33-31(35)34-29)21-12-6-3-7-13-21/h2-18,29H,19H2,1H3,(H2,33,34,35).
What are the key properties of 5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one?
5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 519.63 g/mol, XLogP of 6.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-phenylmethoxyphenyl)-6-phenyl-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 3662704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).