2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid

C21H26N2O5S2 — CID 11883136

IUPAC2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
SMILESC[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4cccs4)nc3[C@@H](CC(=O)O)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C21H26N2O5S2/c1-20-6-5-15(25)21(2,10-24)14(20)9-13-17(11(20)8-16(26)27)22-19(30-13)23-18(28)12-4-3-7-29-12/h3-4,7,11,14-15,24-25H,5-6,8-10H2,1-2H3,(H,26,27)(H,22,23,28)/t11-,14+,15-,20+,21+/m1/s1
InChIKeyGKASDDGSNSFLIO-JLPLXXEWSA-N
MW450.58 g/mol
LogP3.35
Rot. Bonds5

About 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid

2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid (PubChem CID 11883136) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
PubChem CID11883136
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
SMILESC[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4cccs4)nc3[C@@H](CC(=O)O)[C@]2(C)CC[C@H]1O
InChIInChI=1S/C21H26N2O5S2/c1-20-6-5-15(25)21(2,10-24)14(20)9-13-17(11(20)8-16(26)27)22-19(30-13)23-18(28)12-4-3-7-29-12/h3-4,7,11,14-15,24-25H,5-6,8-10H2,1-2H3,(H,26,27)(H,22,23,28)/t11-,14+,15-,20+,21+/m1/s1
InChIKeyGKASDDGSNSFLIO-JLPLXXEWSA-N
XLogP3.35
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid with MolForge

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Related Compounds

N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide
CID 3837453
N-[4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-tert-butylbenzamide
CID 4983474
N-[4-[2-(benzylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 3310012
N-[(4S,4aR,7R,8R,8aS)-4-[2-(benzylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 11883066
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(prop-2-ynylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 11883083
N-[4-[2-(benzylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
CID 3869506
N-[4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3-fluorobenzamide
CID 3854663
2-[(4S,4aR,7R,8R,8aS)-2-(cyclobutanecarbonylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetate
CID 11883103
N-[(4S,4aR,7R,8R,8aS)-4-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
CID 11882852
2-[(4S,4aR,7R,8R,8aS)-2-(2,2-dimethylpropanoylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetate
CID 11883019
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
2,6-difluoro-N-[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]benzamide
CID 5007022

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
The IUPAC name of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid (CID 11883136) is 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
The canonical SMILES for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid is C[C@]1(CO)[C@H]2Cc3sc(NC(=O)c4cccs4)nc3[C@@H](CC(=O)O)[C@]2(C)CC[C@H]1O.
What is the InChIKey of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
The InChIKey is GKASDDGSNSFLIO-JLPLXXEWSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-20-6-5-15(25)21(2,10-24)14(20)9-13-17(11(20)8-16(26)27)22-19(30-13)23-18(28)12-4-3-7-29-12/h3-4,7,11,14-15,24-25H,5-6,8-10H2,1-2H3,(H,26,27)(H,22,23,28)/t11-,14+,15-,20+,21+/m1/s1.
What are the key properties of 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid?
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid has a molecular weight of 450.58 g/mol, XLogP of 3.35, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid is sourced from PubChem (CID 11883136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).