but-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole

C22H24N2O4S — CID 67758505

IUPACbut-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole
SMILESO=C(O)C=CC(=O)O.c1ccc2c(c1)Cc1sc(CC34CCCN3CCC4)nc1-2
InChIInChI=1S/C18H20N2S.C4H4O4/c1-2-6-14-13(5-1)11-15-17(14)19-16(21-15)12-18-7-3-9-20(18)10-4-8-18;5-3(6)1-2-4(7)8/h1-2,5-6H,3-4,7-12H2;1-2H,(H,5,6)(H,7,8)
InChIKeyVEZSNWBGTRZKKP-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.60
Rot. Bonds4

About but-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole

but-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole (PubChem CID 67758505) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is but-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole.

Molecular Properties

Compound Namebut-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole
PubChem CID67758505
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Namebut-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole
SMILESO=C(O)C=CC(=O)O.c1ccc2c(c1)Cc1sc(CC34CCCN3CCC4)nc1-2
InChIInChI=1S/C18H20N2S.C4H4O4/c1-2-6-14-13(5-1)11-15-17(14)19-16(21-15)12-18-7-3-9-20(18)10-4-8-18;5-3(6)1-2-4(7)8/h1-2,5-6H,3-4,7-12H2;1-2H,(H,5,6)(H,7,8)
InChIKeyVEZSNWBGTRZKKP-UHFFFAOYSA-N
XLogP3.60
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole?
The IUPAC name of but-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole (CID 67758505) is but-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole.
What is the SMILES notation for but-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole?
The canonical SMILES for but-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole is O=C(O)C=CC(=O)O.c1ccc2c(c1)Cc1sc(CC34CCCN3CCC4)nc1-2.
What is the InChIKey of but-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole?
The InChIKey is VEZSNWBGTRZKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2S.C4H4O4/c1-2-6-14-13(5-1)11-15-17(14)19-16(21-15)12-18-7-3-9-20(18)10-4-8-18;5-3(6)1-2-4(7)8/h1-2,5-6H,3-4,7-12H2;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole?
but-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole has a molecular weight of 412.51 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-4H-indeno[1,2-d][1,3]thiazole is sourced from PubChem (CID 67758505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).