(3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate

C30H22N2O6S — CID 54396974

IUPAC(3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOc1cccc(OC(=O)c2ccc(-c3nnc(-c4ccc(C(=O)Oc5cccc(OC)c5)cc4)s3)cc2)c1
InChIInChI=1S/C30H22N2O6S/c1-35-23-5-3-7-25(17-23)37-29(33)21-13-9-19(10-14-21)27-31-32-28(39-27)20-11-15-22(16-12-20)30(34)38-26-8-4-6-24(18-26)36-2/h3-18H,1-2H3
InChIKeyVKRJKVUUCBRJPJ-UHFFFAOYSA-N
MW538.58 g/mol
LogP6.33
Rot. Bonds8

About (3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate

(3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 54396974) has the molecular formula C30H22N2O6S and a molecular weight of 538.58 g/mol. Its IUPAC name is (3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Name(3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID54396974
Molecular FormulaC30H22N2O6S
Molecular Weight538.58 g/mol
Exact Mass538.12
IUPAC Name(3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOc1cccc(OC(=O)c2ccc(-c3nnc(-c4ccc(C(=O)Oc5cccc(OC)c5)cc4)s3)cc2)c1
InChIInChI=1S/C30H22N2O6S/c1-35-23-5-3-7-25(17-23)37-29(33)21-13-9-19(10-14-21)27-31-32-28(39-27)20-11-15-22(16-12-20)30(34)38-26-8-4-6-24(18-26)36-2/h3-18H,1-2H3
InChIKeyVKRJKVUUCBRJPJ-UHFFFAOYSA-N
XLogP6.33
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.58
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
methyl 4-[5-(4-methoxycarbonylphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 131710035
ethane;methane;(3-methoxyphenyl) benzoate;propan-2-one
CID 159464781
benzotriazol-1-yl 4-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzoate
CID 22713240
[3-[[[2-oxo-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3857294
[3-(pyridine-4-carbonyloxy)phenyl] pyridine-4-carboxylate
CID 4582342
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
naphthalen-2-yl 4-methoxybenzoate
CID 532400
ethane;formyl acetate;(3-methoxyphenyl) benzoate
CID 90687433
4-[5-(4-carboxyphenyl)-1,3,4-thiadiazol-2-yl]benzoic acid
CID 13351514
3-methoxy-N-[(2S)-1-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]-1-oxopropan-2-yl]benzamide
CID 7218269
[4-[3-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-ethoxybenzoate
CID 143295267

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of (3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate (CID 54396974) is (3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for (3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for (3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate is COc1cccc(OC(=O)c2ccc(-c3nnc(-c4ccc(C(=O)Oc5cccc(OC)c5)cc4)s3)cc2)c1.
What is the InChIKey of (3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is VKRJKVUUCBRJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O6S/c1-35-23-5-3-7-25(17-23)37-29(33)21-13-9-19(10-14-21)27-31-32-28(39-27)20-11-15-22(16-12-20)30(34)38-26-8-4-6-24(18-26)36-2/h3-18H,1-2H3.
What are the key properties of (3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate?
(3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 538.58 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) 4-[5-[4-(3-methoxyphenoxy)carbonylphenyl]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 54396974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).