methyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate

C23H20N2O4S4 — CID 54191075

IUPACmethyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(SCc2nc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cs2)cs1
InChIInChI=1S/C23H20N2O4S4/c1-15-3-9-19(10-4-15)33(27,28)25-17-7-5-16(6-8-17)20-13-32-22(24-20)14-30-18-11-21(31-12-18)23(26)29-2/h3-13,25H,14H2,1-2H3
InChIKeyPIOFXDYOSCUMFJ-UHFFFAOYSA-N
MW516.69 g/mol
LogP6.06
Rot. Bonds8

About methyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate

methyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate (PubChem CID 54191075) has the molecular formula C23H20N2O4S4 and a molecular weight of 516.69 g/mol. Its IUPAC name is methyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate
PubChem CID54191075
Molecular FormulaC23H20N2O4S4
Molecular Weight516.69 g/mol
Exact Mass516.03
IUPAC Namemethyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate
SMILESCOC(=O)c1cc(SCc2nc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cs2)cs1
InChIInChI=1S/C23H20N2O4S4/c1-15-3-9-19(10-4-15)33(27,28)25-17-7-5-16(6-8-17)20-13-32-22(24-20)14-30-18-11-21(31-12-18)23(26)29-2/h3-13,25H,14H2,1-2H3
InChIKeyPIOFXDYOSCUMFJ-UHFFFAOYSA-N
XLogP6.06
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate?
The IUPAC name of methyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate (CID 54191075) is methyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate is COC(=O)c1cc(SCc2nc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cs2)cs1.
What is the InChIKey of methyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate?
The InChIKey is PIOFXDYOSCUMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S4/c1-15-3-9-19(10-4-15)33(27,28)25-17-7-5-16(6-8-17)20-13-32-22(24-20)14-30-18-11-21(31-12-18)23(26)29-2/h3-13,25H,14H2,1-2H3.
What are the key properties of methyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate?
methyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate has a molecular weight of 516.69 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]methylsulfanyl]thiophene-2-carboxylate is sourced from PubChem (CID 54191075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).