ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate

C26H35N3O5S — CID 162518979

IUPACethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate
SMILESCCOC(=O)C(O)(c1cc(C(C)(C)O)on1)C(CC)NC(=S)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C26H35N3O5S/c1-5-19(26(32,23(30)33-6-2)20-14-21(34-29-20)25(3,4)31)27-24(35)28-22-17-11-7-9-15(17)13-16-10-8-12-18(16)22/h13-14,19,31-32H,5-12H2,1-4H3,(H2,27,28,35)
InChIKeyPSQUVOIPHCQOFU-UHFFFAOYSA-N
MW501.65 g/mol
LogP3.40
Rot. Bonds8

About ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate

ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate (PubChem CID 162518979) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate.

Molecular Properties

Compound Nameethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate
PubChem CID162518979
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC Nameethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate
SMILESCCOC(=O)C(O)(c1cc(C(C)(C)O)on1)C(CC)NC(=S)Nc1c2c(cc3c1CCC3)CCC2
InChIInChI=1S/C26H35N3O5S/c1-5-19(26(32,23(30)33-6-2)20-14-21(34-29-20)25(3,4)31)27-24(35)28-22-17-11-7-9-15(17)13-16-10-8-12-18(16)22/h13-14,19,31-32H,5-12H2,1-4H3,(H2,27,28,35)
InChIKeyPSQUVOIPHCQOFU-UHFFFAOYSA-N
XLogP3.40
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate?
The IUPAC name of ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate (CID 162518979) is ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate.
What is the SMILES notation for ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate?
The canonical SMILES for ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate is CCOC(=O)C(O)(c1cc(C(C)(C)O)on1)C(CC)NC(=S)Nc1c2c(cc3c1CCC3)CCC2.
What is the InChIKey of ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate?
The InChIKey is PSQUVOIPHCQOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-5-19(26(32,23(30)33-6-2)20-14-21(34-29-20)25(3,4)31)27-24(35)28-22-17-11-7-9-15(17)13-16-10-8-12-18(16)22/h13-14,19,31-32H,5-12H2,1-4H3,(H2,27,28,35).
What are the key properties of ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate?
ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate has a molecular weight of 501.65 g/mol, XLogP of 3.40, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamothioylamino)-2-hydroxy-2-[5-(2-hydroxypropan-2-yl)-1,2-oxazol-3-yl]pentanoate is sourced from PubChem (CID 162518979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).