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

C25H33N3O6S — CID 11885058

IUPACprop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate
SMILESC=CCOC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1ccco1
InChIInChI=1S/C25H33N3O6S/c1-4-9-34-23(32)28-22-27-21-16(11-20(31)26-13-15-6-5-10-33-15)24(2)8-7-19(30)25(3,14-29)18(24)12-17(21)35-22/h4-6,10,16,18-19,29-30H,1,7-9,11-14H2,2-3H3,(H,26,31)(H,27,28,32)/t16-,18+,19-,24+,25+/m1/s1
InChIKeyOJGMHLSGYDVSJM-LDWUQXNOSA-N
MW503.62 g/mol
LogP3.59
Rot. Bonds8

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

prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate (PubChem CID 11885058) has the molecular formula C25H33N3O6S and a molecular weight of 503.62 g/mol. Its IUPAC name is prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate
PubChem CID11885058
Molecular FormulaC25H33N3O6S
Molecular Weight503.62 g/mol
Exact Mass503.21
IUPAC Nameprop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate
SMILESC=CCOC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1ccco1
InChIInChI=1S/C25H33N3O6S/c1-4-9-34-23(32)28-22-27-21-16(11-20(31)26-13-15-6-5-10-33-15)24(2)8-7-19(30)25(3,14-29)18(24)12-17(21)35-22/h4-6,10,16,18-19,29-30H,1,7-9,11-14H2,2-3H3,(H,26,31)(H,27,28,32)/t16-,18+,19-,24+,25+/m1/s1
InChIKeyOJGMHLSGYDVSJM-LDWUQXNOSA-N
XLogP3.59
TPSA133.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

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
2-[(4S,4aR,7R,8R,8aR)-2-(butylamino)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(furan-2-ylmethyl)acetamide
CID 162900826
prop-2-enyl 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]carbamate
CID 11885055
N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 5011941
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
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-(1,3-benzodioxol-5-ylmethylamino)-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 3711091
N-[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]furan-2-carboxamide
CID 5011935
N-[7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4-[2-oxo-2-(1-phenylethylamino)ethyl]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 3690427
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-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]furan-2-carboxamide
CID 3711092

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate (CID 11885058) is prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate is C=CCOC(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1ccco1.
What is the InChIKey of prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate?
The InChIKey is OJGMHLSGYDVSJM-LDWUQXNOSA-N. The full InChI is InChI=1S/C25H33N3O6S/c1-4-9-34-23(32)28-22-27-21-16(11-20(31)26-13-15-6-5-10-33-15)24(2)8-7-19(30)25(3,14-29)18(24)12-17(21)35-22/h4-6,10,16,18-19,29-30H,1,7-9,11-14H2,2-3H3,(H,26,31)(H,27,28,32)/t16-,18+,19-,24+,25+/m1/s1.
What are the key properties of prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate?
prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate has a molecular weight of 503.62 g/mol, XLogP of 3.59, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(4S,4aR,7R,8R,8aS)-4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]carbamate is sourced from PubChem (CID 11885058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).