[5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate

C18H20N2O4S2 — CID 56970036

IUPAC[5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cc(C2CC2)ccc1C(=O)Nc1ncc(S(C)=O)s1
InChIInChI=1S/C18H20N2O4S2/c1-10(2)17(22)24-14-8-12(11-4-5-11)6-7-13(14)16(21)20-18-19-9-15(25-18)26(3)23/h6-11H,4-5H2,1-3H3,(H,19,20,21)
InChIKeyKEBVUAHXVCXLAI-UHFFFAOYSA-N
MW392.50 g/mol
LogP3.57
Rot. Bonds6

About [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate

[5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate (PubChem CID 56970036) has the molecular formula C18H20N2O4S2 and a molecular weight of 392.50 g/mol. Its IUPAC name is [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate
PubChem CID56970036
Molecular FormulaC18H20N2O4S2
Molecular Weight392.50 g/mol
Exact Mass392.09
IUPAC Name[5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1cc(C2CC2)ccc1C(=O)Nc1ncc(S(C)=O)s1
InChIInChI=1S/C18H20N2O4S2/c1-10(2)17(22)24-14-8-12(11-4-5-11)6-7-13(14)16(21)20-18-19-9-15(25-18)26(3)23/h6-11H,4-5H2,1-3H3,(H,19,20,21)
InChIKeyKEBVUAHXVCXLAI-UHFFFAOYSA-N
XLogP3.57
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate?
The IUPAC name of [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate (CID 56970036) is [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate?
The canonical SMILES for [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1cc(C2CC2)ccc1C(=O)Nc1ncc(S(C)=O)s1.
What is the InChIKey of [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate?
The InChIKey is KEBVUAHXVCXLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4S2/c1-10(2)17(22)24-14-8-12(11-4-5-11)6-7-13(14)16(21)20-18-19-9-15(25-18)26(3)23/h6-11H,4-5H2,1-3H3,(H,19,20,21).
What are the key properties of [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate?
[5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate has a molecular weight of 392.50 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 56970036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).