N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide

C24H33N3O6S — CID 11883078

IUPACN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
SMILESCOCCNC(=O)C[C@@H]1c2nc(NC(=O)c3ccco3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C24H33N3O6S/c1-23-7-6-18(29)24(2,13-28)17(23)12-16-20(14(23)11-19(30)25-8-10-32-3)26-22(34-16)27-21(31)15-5-4-9-33-15/h4-5,9,14,17-18,28-29H,6-8,10-13H2,1-3H3,(H,25,30)(H,26,27,31)/t14-,17+,18-,23+,24+/m1/s1
InChIKeyQXECEXAFHHQEBZ-GBMMWRDOSA-N
MW491.61 g/mol
LogP2.56
Rot. Bonds8

About N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide

N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide (PubChem CID 11883078) has the molecular formula C24H33N3O6S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
PubChem CID11883078
Molecular FormulaC24H33N3O6S
Molecular Weight491.61 g/mol
Exact Mass491.21
IUPAC NameN-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
SMILESCOCCNC(=O)C[C@@H]1c2nc(NC(=O)c3ccco3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C
InChIInChI=1S/C24H33N3O6S/c1-23-7-6-18(29)24(2,13-28)17(23)12-16-20(14(23)11-19(30)25-8-10-32-3)26-22(34-16)27-21(31)15-5-4-9-33-15/h4-5,9,14,17-18,28-29H,6-8,10-13H2,1-3H3,(H,25,30)(H,26,27,31)/t14-,17+,18-,23+,24+/m1/s1
InChIKeyQXECEXAFHHQEBZ-GBMMWRDOSA-N
XLogP2.56
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide?
The IUPAC name of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide (CID 11883078) is N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide is COCCNC(=O)C[C@@H]1c2nc(NC(=O)c3ccco3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]21C.
What is the InChIKey of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide?
The InChIKey is QXECEXAFHHQEBZ-GBMMWRDOSA-N. The full InChI is InChI=1S/C24H33N3O6S/c1-23-7-6-18(29)24(2,13-28)17(23)12-16-20(14(23)11-19(30)25-8-10-32-3)26-22(34-16)27-21(31)15-5-4-9-33-15/h4-5,9,14,17-18,28-29H,6-8,10-13H2,1-3H3,(H,25,30)(H,26,27,31)/t14-,17+,18-,23+,24+/m1/s1.
What are the key properties of N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide?
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide has a molecular weight of 491.61 g/mol, XLogP of 2.56, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide is sourced from PubChem (CID 11883078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).