methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate

C18H14F2N2O4S2 — CID 112812076

IUPACmethyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)c1
InChIInChI=1S/C18H14F2N2O4S2/c1-26-17(23)12-3-2-4-14(9-12)28(24,25)22-18-21-10-13(27-18)7-11-5-6-15(19)16(20)8-11/h2-6,8-10H,7H2,1H3,(H,21,22)
InChIKeyRRQIVMFWWMUZAQ-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.60
Rot. Bonds6

About methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate

methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate (PubChem CID 112812076) has the molecular formula C18H14F2N2O4S2 and a molecular weight of 424.45 g/mol. Its IUPAC name is methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate
PubChem CID112812076
Molecular FormulaC18H14F2N2O4S2
Molecular Weight424.45 g/mol
Exact Mass424.04
IUPAC Namemethyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)c1
InChIInChI=1S/C18H14F2N2O4S2/c1-26-17(23)12-3-2-4-14(9-12)28(24,25)22-18-21-10-13(27-18)7-11-5-6-15(19)16(20)8-11/h2-6,8-10H,7H2,1H3,(H,21,22)
InChIKeyRRQIVMFWWMUZAQ-UHFFFAOYSA-N
XLogP3.60
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-4-(2-methoxyethoxy)benzenesulfonamide
CID 112818482
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2,5-difluorobenzenesulfonamide
CID 112812067
4-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 112812064
3-fluoro-4-methoxy-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzenesulfonamide
CID 112823123
methyl 3-[[2-[[(2R)-oxolane-2-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate
CID 95279728
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 86920219
methyl 3-[[2-[[4-(aminomethyl)oxane-4-carbonyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
CID 120930120
methyl 3-[[2-[[(2R)-2-aminopropanoyl]amino]-1,3-thiazol-5-yl]methyl]benzoate;hydrochloride
CID 119313792
methyl 3-[[2-(3-aminobutanoylamino)-1,3-thiazol-5-yl]methyl]benzoate
CID 119766767
methyl 3-[(3-fluoro-4-methylphenyl)methylsulfamoyl]benzoate
CID 31770306
4-amino-N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-methoxybutanamide
CID 120587826
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(5-methylfuran-2-yl)propanamide
CID 57414509

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate?
The IUPAC name of methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate (CID 112812076) is methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)Nc2ncc(Cc3ccc(F)c(F)c3)s2)c1.
What is the InChIKey of methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate?
The InChIKey is RRQIVMFWWMUZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O4S2/c1-26-17(23)12-3-2-4-14(9-12)28(24,25)22-18-21-10-13(27-18)7-11-5-6-15(19)16(20)8-11/h2-6,8-10H,7H2,1H3,(H,21,22).
What are the key properties of methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate?
methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate has a molecular weight of 424.45 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]sulfamoyl]benzoate is sourced from PubChem (CID 112812076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).