(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone

C17H18ClNO4S2 — CID 15335173

IUPAC(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone
SMILESCCOc1c(S(=O)(=O)CC)ccc(C(=O)c2cnsc2C2CC2)c1Cl
InChIInChI=1S/C17H18ClNO4S2/c1-3-23-16-13(25(21,22)4-2)8-7-11(14(16)18)15(20)12-9-19-24-17(12)10-5-6-10/h7-10H,3-6H2,1-2H3
InChIKeyLLEYZVGXYKTPOK-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.10
Rot. Bonds7

About (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone

(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone (PubChem CID 15335173) has the molecular formula C17H18ClNO4S2 and a molecular weight of 399.92 g/mol. Its IUPAC name is (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone
PubChem CID15335173
Molecular FormulaC17H18ClNO4S2
Molecular Weight399.92 g/mol
Exact Mass399.04
IUPAC Name(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone
SMILESCCOc1c(S(=O)(=O)CC)ccc(C(=O)c2cnsc2C2CC2)c1Cl
InChIInChI=1S/C17H18ClNO4S2/c1-3-23-16-13(25(21,22)4-2)8-7-11(14(16)18)15(20)12-9-19-24-17(12)10-5-6-10/h7-10H,3-6H2,1-2H3
InChIKeyLLEYZVGXYKTPOK-UHFFFAOYSA-N
XLogP4.10
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone?
The IUPAC name of (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone (CID 15335173) is (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone.
What is the SMILES notation for (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone?
The canonical SMILES for (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone is CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2cnsc2C2CC2)c1Cl.
What is the InChIKey of (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone?
The InChIKey is LLEYZVGXYKTPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S2/c1-3-23-16-13(25(21,22)4-2)8-7-11(14(16)18)15(20)12-9-19-24-17(12)10-5-6-10/h7-10H,3-6H2,1-2H3.
What are the key properties of (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone?
(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone has a molecular weight of 399.92 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-thiazol-4-yl)methanone is sourced from PubChem (CID 15335173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).