(2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate

C18H16N2O4S2 — CID 2386763

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C18H16N2O4S2/c1-19-26(22,23)16-9-5-8-14(10-16)18(21)24-11-15-12-25-17(20-15)13-6-3-2-4-7-13/h2-10,12,19H,11H2,1H3
InChIKeyNCHVTLDAXINELE-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.08
Rot. Bonds6

About (2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate (PubChem CID 2386763) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate
PubChem CID2386763
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate
SMILESCNS(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C18H16N2O4S2/c1-19-26(22,23)16-9-5-8-14(10-16)18(21)24-11-15-12-25-17(20-15)13-6-3-2-4-7-13/h2-10,12,19H,11H2,1H3
InChIKeyNCHVTLDAXINELE-UHFFFAOYSA-N
XLogP3.08
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 6-oxo-2-[(phenylmethoxy)methyl]-5-{2-[(phenylsulfonyl)methyl](1,3-thiazol-4-yl)}-1,6-dihydro-3-pyridinecarboxylate
CID 9984301
1,3-Benzothiazol-2-ylmethyl 3-morpholin-4-ylsulfonylbenzoate
CID 2364925
(2-Methyl-1,3-thiazol-4-yl)methyl 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2529544
(2-Phenyl-1,3-thiazol-4-yl)methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2110219
Methyl 3-({[5-(2-methyl-1,3-thiazol-4-yl)-2-thienyl]sulfonyl}amino)benzoate
CID 66802143
(2-Phenyl-1,3-thiazol-4-yl)methyl 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 4579077
(2-Phenyl-1,3-thiazol-4-yl)methyl benzoate
CID 2386621
2-(4-Methoxycarbonyl-phenyl)-thiazole-4-carboxylic acid ethyl ester
CID 10469519
(2-Phenyl-1,3-thiazol-4-yl)methyl 4-morpholin-4-ylsulfonylbenzoate
CID 2111702
1,3-Benzothiazol-2-ylmethyl 3-(diethylsulfamoyl)benzoate
CID 2361462
1,3-Benzothiazol-2-ylmethyl 3-pyrrolidin-1-ylsulfonylbenzoate
CID 2364927
(2-Methyl-1,3-thiazol-4-yl)methyl 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 2440566

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate (CID 2386763) is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate is CNS(=O)(=O)c1cccc(C(=O)OCc2csc(-c3ccccc3)n2)c1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate?
The InChIKey is NCHVTLDAXINELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-19-26(22,23)16-9-5-8-14(10-16)18(21)24-11-15-12-25-17(20-15)13-6-3-2-4-7-13/h2-10,12,19H,11H2,1H3.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate has a molecular weight of 388.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(methylsulfamoyl)benzoate is sourced from PubChem (CID 2386763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).