(2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate

C19H17NO4S2 — CID 2118237

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C19H17NO4S2/c21-18(11-12-26(22,23)17-9-5-2-6-10-17)24-13-16-14-25-19(20-16)15-7-3-1-4-8-15/h1-10,14H,11-13H2
InChIKeySPUUIQANRAYMFR-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.72
Rot. Bonds7

About (2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate

(2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate (PubChem CID 2118237) has the molecular formula C19H17NO4S2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate
PubChem CID2118237
Molecular FormulaC19H17NO4S2
Molecular Weight387.48 g/mol
Exact Mass387.06
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate
SMILESO=C(CCS(=O)(=O)c1ccccc1)OCc1csc(-c2ccccc2)n1
InChIInChI=1S/C19H17NO4S2/c21-18(11-12-26(22,23)17-9-5-2-6-10-17)24-13-16-14-25-19(20-16)15-7-3-1-4-8-15/h1-10,14H,11-13H2
InChIKeySPUUIQANRAYMFR-UHFFFAOYSA-N
XLogP3.72
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate (CID 2118237) is (2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate is O=C(CCS(=O)(=O)c1ccccc1)OCc1csc(-c2ccccc2)n1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate?
The InChIKey is SPUUIQANRAYMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4S2/c21-18(11-12-26(22,23)17-9-5-2-6-10-17)24-13-16-14-25-19(20-16)15-7-3-1-4-8-15/h1-10,14H,11-13H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 3-(benzenesulfonyl)propanoate has a molecular weight of 387.48 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 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-(benzenesulfonyl)propanoate is sourced from PubChem (CID 2118237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).