ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H21N3O7S — CID 41014702

IUPACethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2C(=O)c3ccccc3S2(=O)=O)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H21N3O7S/c1-3-32-21(27)18-16(12-25-20(26)15-6-4-5-7-17(15)33(25,29)30)23-22(28)24-19(18)13-8-10-14(31-2)11-9-13/h4-11,19H,3,12H2,1-2H3,(H2,23,24,28)/t19-/m0/s1
InChIKeyOBDXEDSIBFFADQ-IBGZPJMESA-N
MW471.49 g/mol
LogP1.71
Rot. Bonds6

About ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41014702) has the molecular formula C22H21N3O7S and a molecular weight of 471.49 g/mol. Its IUPAC name is ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41014702
Molecular FormulaC22H21N3O7S
Molecular Weight471.49 g/mol
Exact Mass471.11
IUPAC Nameethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2C(=O)c3ccccc3S2(=O)=O)NC(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H21N3O7S/c1-3-32-21(27)18-16(12-25-20(26)15-6-4-5-7-17(15)33(25,29)30)23-22(28)24-19(18)13-8-10-14(31-2)11-9-13/h4-11,19H,3,12H2,1-2H3,(H2,23,24,28)/t19-/m0/s1
InChIKeyOBDXEDSIBFFADQ-IBGZPJMESA-N
XLogP1.71
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46583270
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CID 18196215
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CID 46920888
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CID 95202035

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41014702) is ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2C(=O)c3ccccc3S2(=O)=O)NC(=O)N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is OBDXEDSIBFFADQ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H21N3O7S/c1-3-32-21(27)18-16(12-25-20(26)15-6-4-5-7-17(15)33(25,29)30)23-22(28)24-19(18)13-8-10-14(31-2)11-9-13/h4-11,19H,3,12H2,1-2H3,(H2,23,24,28)/t19-/m0/s1.
What are the key properties of ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 471.49 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(4-methoxyphenyl)-2-oxo-6-[(1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41014702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).