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

C21H31N2O5S- — CID 11883019

IUPAC2-[(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
SMILESCC(C)(C)C(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)[O-]
InChIInChI=1S/C21H32N2O5S/c1-19(2,3)17(28)23-18-22-16-11(8-15(26)27)20(4)7-6-14(25)21(5,10-24)13(20)9-12(16)29-18/h11,13-14,24-25H,6-10H2,1-5H3,(H,26,27)(H,22,23,28)/p-1/t11-,13+,14-,20+,21+/m1/s1
InChIKeySQVCLAPSXZMDAM-ZBMJNWKZSA-M
MW423.56 g/mol
LogP1.68
Rot. Bonds4

About 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

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 (PubChem CID 11883019) has the molecular formula C21H31N2O5S- and a molecular weight of 423.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID11883019
Molecular FormulaC21H31N2O5S-
Molecular Weight423.56 g/mol
Exact Mass423.20
IUPAC Name2-[(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
SMILESCC(C)(C)C(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)[O-]
InChIInChI=1S/C21H32N2O5S/c1-19(2,3)17(28)23-18-22-16-11(8-15(26)27)20(4)7-6-14(25)21(5,10-24)13(20)9-12(16)29-18/h11,13-14,24-25H,6-10H2,1-5H3,(H,26,27)(H,22,23,28)/p-1/t11-,13+,14-,20+,21+/m1/s1
InChIKeySQVCLAPSXZMDAM-ZBMJNWKZSA-M
XLogP1.68
TPSA122.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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)-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]-2,2-dimethylpropanamide
CID 11883013
N-[4-[2-(cyclopropylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 3687068
N-[(4R,4aR,7R,8R,8aR)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 162813103
N-[(4S,4aR,7R,8R,8aS)-4-[2-(cyclopentylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 11867048
N-[4-[2-(cyclohexylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 3809389
N-[(4R,4aR,7R,8R,8aR)-4-[2-(diethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 162807307
N-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(propan-2-ylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 7135183
N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-(2-oxo-2-piperidin-1-ylethyl)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 5162208
N-[4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]-3,3-dimethylbutanamide
CID 3417013
N-[4-[2-(2-acetamidoethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]cyclobutanecarboxamide
CID 4585157
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)[O-].
What is the InChIKey of 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?
The InChIKey is SQVCLAPSXZMDAM-ZBMJNWKZSA-M. The full InChI is InChI=1S/C21H32N2O5S/c1-19(2,3)17(28)23-18-22-16-11(8-15(26)27)20(4)7-6-14(25)21(5,10-24)13(20)9-12(16)29-18/h11,13-14,24-25H,6-10H2,1-5H3,(H,26,27)(H,22,23,28)/p-1/t11-,13+,14-,20+,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.56 g/mol, XLogP of 1.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11883019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).