[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate

C16H18N2O4S2 — CID 56968286

IUPAC[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1C(=O)Nc1nc(S(=O)C(C)C)cs1
InChIInChI=1S/C16H18N2O4S2/c1-4-14(19)22-12-8-6-5-7-11(12)15(20)18-16-17-13(9-23-16)24(21)10(2)3/h5-10H,4H2,1-3H3,(H,17,18,20)
InChIKeyDOXZOJFYRBTWEL-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.23
Rot. Bonds6

About [2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate

[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate (PubChem CID 56968286) has the molecular formula C16H18N2O4S2 and a molecular weight of 366.46 g/mol. Its IUPAC name is [2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate.

Molecular Properties

Compound Name[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate
PubChem CID56968286
Molecular FormulaC16H18N2O4S2
Molecular Weight366.46 g/mol
Exact Mass366.07
IUPAC Name[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1ccccc1C(=O)Nc1nc(S(=O)C(C)C)cs1
InChIInChI=1S/C16H18N2O4S2/c1-4-14(19)22-12-8-6-5-7-11(12)15(20)18-16-17-13(9-23-16)24(21)10(2)3/h5-10H,4H2,1-3H3,(H,17,18,20)
InChIKeyDOXZOJFYRBTWEL-UHFFFAOYSA-N
XLogP3.23
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate?
The IUPAC name of [2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate (CID 56968286) is [2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate.
What is the SMILES notation for [2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate?
The canonical SMILES for [2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate is CCC(=O)Oc1ccccc1C(=O)Nc1nc(S(=O)C(C)C)cs1.
What is the InChIKey of [2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate?
The InChIKey is DOXZOJFYRBTWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S2/c1-4-14(19)22-12-8-6-5-7-11(12)15(20)18-16-17-13(9-23-16)24(21)10(2)3/h5-10H,4H2,1-3H3,(H,17,18,20).
What are the key properties of [2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate?
[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate has a molecular weight of 366.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate is sourced from PubChem (CID 56968286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).