2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

C18H23N3O4S2 — CID 163784177

IUPAC2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCC(C)c1ccc(COCCNC(=O)Nc2ncc(SCC(=O)O)s2)cc1
InChIInChI=1S/C18H23N3O4S2/c1-12(2)14-5-3-13(4-6-14)10-25-8-7-19-17(24)21-18-20-9-16(27-18)26-11-15(22)23/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,22,23)(H2,19,20,21,24)
InChIKeyMRDAYWKLEFALJM-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.78
Rot. Bonds10

About 2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid

2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (PubChem CID 163784177) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
PubChem CID163784177
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid
SMILESCC(C)c1ccc(COCCNC(=O)Nc2ncc(SCC(=O)O)s2)cc1
InChIInChI=1S/C18H23N3O4S2/c1-12(2)14-5-3-13(4-6-14)10-25-8-7-19-17(24)21-18-20-9-16(27-18)26-11-15(22)23/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,22,23)(H2,19,20,21,24)
InChIKeyMRDAYWKLEFALJM-UHFFFAOYSA-N
XLogP3.78
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid (CID 163784177) is 2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is CC(C)c1ccc(COCCNC(=O)Nc2ncc(SCC(=O)O)s2)cc1.
What is the InChIKey of 2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
The InChIKey is MRDAYWKLEFALJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-12(2)14-5-3-13(4-6-14)10-25-8-7-19-17(24)21-18-20-9-16(27-18)26-11-15(22)23/h3-6,9,12H,7-8,10-11H2,1-2H3,(H,22,23)(H2,19,20,21,24).
What are the key properties of 2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid?
2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid has a molecular weight of 409.53 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[(4-propan-2-ylphenyl)methoxy]ethylcarbamoylamino]-1,3-thiazol-5-yl]sulfanyl]acetic acid is sourced from PubChem (CID 163784177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).