[4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate

C22H16N2O4S2 — CID 34806518

IUPAC[4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESO=C(Oc1ccc(NC(=O)c2cccs2)cc1)c1cccc(OCc2cscn2)c1
InChIInChI=1S/C22H16N2O4S2/c25-21(20-5-2-10-30-20)24-16-6-8-18(9-7-16)28-22(26)15-3-1-4-19(11-15)27-12-17-13-29-14-23-17/h1-11,13-14H,12H2,(H,24,25)
InChIKeyUBLNTNKRXBMHFR-UHFFFAOYSA-N
MW436.51 g/mol
LogP5.26
Rot. Bonds7

About [4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate

[4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate (PubChem CID 34806518) has the molecular formula C22H16N2O4S2 and a molecular weight of 436.51 g/mol. Its IUPAC name is [4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate.

Molecular Properties

Compound Name[4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate
PubChem CID34806518
Molecular FormulaC22H16N2O4S2
Molecular Weight436.51 g/mol
Exact Mass436.06
IUPAC Name[4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate
SMILESO=C(Oc1ccc(NC(=O)c2cccs2)cc1)c1cccc(OCc2cscn2)c1
InChIInChI=1S/C22H16N2O4S2/c25-21(20-5-2-10-30-20)24-16-6-8-18(9-7-16)28-22(26)15-3-1-4-19(11-15)27-12-17-13-29-14-23-17/h1-11,13-14H,12H2,(H,24,25)
InChIKeyUBLNTNKRXBMHFR-UHFFFAOYSA-N
XLogP5.26
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[3-(1,3-thiazol-4-ylmethoxy)benzoyl]amino]phenyl]thiophene-2-carboxamide
CID 31521005
3-(1,3-thiazol-4-ylmethoxy)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 27007482
[4-(thiophene-2-carbonylamino)phenyl] pyridine-4-carboxylate
CID 34734309
N-(4-nitrophenyl)-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 27285386
4-(1,3-thiazol-4-ylmethoxy)-N-[3-(1,3-thiazol-4-ylmethoxy)phenyl]benzamide
CID 86878089
N-(3-iodo-4-methylphenyl)-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 27009451
[4-(thiophene-2-carbonylamino)phenyl] 4-ethoxybenzoate
CID 34736693
[4-[2,2-dimethylpropanoyl(methyl)amino]phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate
CID 86911740
[4-(thiophene-2-carbonylamino)phenyl] 3-(thiophen-2-ylsulfonylamino)benzoate
CID 55913986
[4-(thiophene-2-carbonylamino)phenyl] 6-chloropyridine-3-carboxylate
CID 30250811
N-(2,2-dimethyl-1-thiophen-2-ylpropyl)-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 55777758
N-[phenyl(thiophen-2-yl)methyl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 24682427

Frequently Asked Questions

What is the IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate?
The IUPAC name of [4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate (CID 34806518) is [4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate.
What is the SMILES notation for [4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate?
The canonical SMILES for [4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate is O=C(Oc1ccc(NC(=O)c2cccs2)cc1)c1cccc(OCc2cscn2)c1.
What is the InChIKey of [4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate?
The InChIKey is UBLNTNKRXBMHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O4S2/c25-21(20-5-2-10-30-20)24-16-6-8-18(9-7-16)28-22(26)15-3-1-4-19(11-15)27-12-17-13-29-14-23-17/h1-11,13-14H,12H2,(H,24,25).
What are the key properties of [4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate?
[4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate has a molecular weight of 436.51 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(thiophene-2-carbonylamino)phenyl] 3-(1,3-thiazol-4-ylmethoxy)benzoate is sourced from PubChem (CID 34806518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).