4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid

C33H31N3O6S — CID 11840289

IUPAC4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C33H31N3O6S/c1-5-41-32(40)28-20(2)34-33-36(29(28)23-12-14-25(15-13-23)35(3)4)30(37)27(43-33)18-21-8-16-26(17-9-21)42-19-22-6-10-24(11-7-22)31(38)39/h6-18,29H,5,19H2,1-4H3,(H,38,39)/b27-18+
InChIKeyDZZGCYCFYKRHAI-OVVQPSECSA-N
MW597.69 g/mol
LogP4.14
Rot. Bonds9

About 4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid

4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 11840289) has the molecular formula C33H31N3O6S and a molecular weight of 597.69 g/mol. Its IUPAC name is 4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
PubChem CID11840289
Molecular FormulaC33H31N3O6S
Molecular Weight597.69 g/mol
Exact Mass597.19
IUPAC Name4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C33H31N3O6S/c1-5-41-32(40)28-20(2)34-33-36(29(28)23-12-14-25(15-13-23)35(3)4)30(37)27(43-33)18-21-8-16-26(17-9-21)42-19-22-6-10-24(11-7-22)31(38)39/h6-18,29H,5,19H2,1-4H3,(H,38,39)/b27-18+
InChIKeyDZZGCYCFYKRHAI-OVVQPSECSA-N
XLogP4.14
TPSA110.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.69
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 11840289) is 4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is DZZGCYCFYKRHAI-OVVQPSECSA-N. The full InChI is InChI=1S/C33H31N3O6S/c1-5-41-32(40)28-20(2)34-33-36(29(28)23-12-14-25(15-13-23)35(3)4)30(37)27(43-33)18-21-8-16-26(17-9-21)42-19-22-6-10-24(11-7-22)31(38)39/h6-18,29H,5,19H2,1-4H3,(H,38,39)/b27-18+.
What are the key properties of 4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?
4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 597.69 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(E)-[5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 11840289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).