4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid

C21H22N2O5S — CID 19358156

IUPAC4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid
SMILESCCC1SC(=O)N(Cc2ccc(C(=O)O)cc2)N=C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22N2O5S/c1-4-18-19(15-9-10-16(27-2)17(11-15)28-3)22-23(21(26)29-18)12-13-5-7-14(8-6-13)20(24)25/h5-11,18H,4,12H2,1-3H3,(H,24,25)
InChIKeyBHPODPDGABBIFX-UHFFFAOYSA-N
MW414.48 g/mol
LogP4.25
Rot. Bonds7

About 4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid

4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid (PubChem CID 19358156) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid
PubChem CID19358156
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid
SMILESCCC1SC(=O)N(Cc2ccc(C(=O)O)cc2)N=C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22N2O5S/c1-4-18-19(15-9-10-16(27-2)17(11-15)28-3)22-23(21(26)29-18)12-13-5-7-14(8-6-13)20(24)25/h5-11,18H,4,12H2,1-3H3,(H,24,25)
InChIKeyBHPODPDGABBIFX-UHFFFAOYSA-N
XLogP4.25
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357967
N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]acetamide
CID 19357893
3-[(4-aminophenyl)methyl]-6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-6H-1,3,4-thiadiazin-2-one
CID 19357869
ethyl N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]carbamate
CID 19358141
N-[4-[[5-(3-ethoxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridine-4-carboxamide
CID 54017873
4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]methyl]benzoic acid
CID 11058928
4-[[4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]methyl]benzoic acid
CID 54057514
N-[4-[[6-ethyl-5-(3-hydroxy-4-methoxyphenyl)-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]propanamide
CID 19357984
6-chloro-N-[4-[[6-ethyl-5-[3-methoxy-4-(trifluoromethoxy)phenyl]-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pyridazine-3-carboxamide
CID 54507442
N-[4-[2-[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]ethyl]phenyl]acetamide
CID 19357917
N-[3-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]pentanamide
CID 19358159
N-[4-[[5-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]phenyl]butanamide
CID 19357911

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid (CID 19358156) is 4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid is CCC1SC(=O)N(Cc2ccc(C(=O)O)cc2)N=C1c1ccc(OC)c(OC)c1.
What is the InChIKey of 4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid?
The InChIKey is BHPODPDGABBIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-4-18-19(15-9-10-16(27-2)17(11-15)28-3)22-23(21(26)29-18)12-13-5-7-14(8-6-13)20(24)25/h5-11,18H,4,12H2,1-3H3,(H,24,25).
What are the key properties of 4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid?
4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid has a molecular weight of 414.48 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3,4-dimethoxyphenyl)-6-ethyl-2-oxo-6H-1,3,4-thiadiazin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 19358156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).