methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate

C18H16N2O4S2 — CID 170701812

IUPACmethyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate
SMILESCOC(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C18H16N2O4S2/c1-24-18(21)14-7-13(12-5-3-2-4-6-12)8-15(9-14)26(22,23)17-11-20-16(10-19)25-17/h2-9,11H,10,19H2,1H3
InChIKeyYNADELKEBJJJJQ-UHFFFAOYSA-N
MW388.47 g/mol
LogP2.89
Rot. Bonds5

About methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate

methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate (PubChem CID 170701812) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate
PubChem CID170701812
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Namemethyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate
SMILESCOC(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1
InChIInChI=1S/C18H16N2O4S2/c1-24-18(21)14-7-13(12-5-3-2-4-6-12)8-15(9-14)26(22,23)17-11-20-16(10-19)25-17/h2-9,11H,10,19H2,1H3
InChIKeyYNADELKEBJJJJQ-UHFFFAOYSA-N
XLogP2.89
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate?
The IUPAC name of methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate (CID 170701812) is methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate.
What is the SMILES notation for methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate?
The canonical SMILES for methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate is COC(=O)c1cc(-c2ccccc2)cc(S(=O)(=O)c2cnc(CN)s2)c1.
What is the InChIKey of methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate?
The InChIKey is YNADELKEBJJJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-24-18(21)14-7-13(12-5-3-2-4-6-12)8-15(9-14)26(22,23)17-11-20-16(10-19)25-17/h2-9,11H,10,19H2,1H3.
What are the key properties of methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate?
methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate has a molecular weight of 388.47 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(aminomethyl)-1,3-thiazol-5-yl]sulfonyl]-5-phenylbenzoate is sourced from PubChem (CID 170701812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).