ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate

C27H32FN3O4S — CID 91531913

IUPACethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@@H](CNS1(=O)=O)[C@H]2C=Cc1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C27H32FN3O4S/c1-2-35-27(32)31-22-9-10-23-19(13-22)14-26-25(16-30-36(26,33)34)24(23)11-8-21-7-6-18(15-29-21)17-4-3-5-20(28)12-17/h3-8,11-12,15,19,22-26,30H,2,9-10,13-14,16H2,1H3,(H,31,32)/t19-,22+,23+,24-,25-,26+/m0/s1
InChIKeyZRSQPALJRFZTGV-PHFZYIBWSA-N
MW513.64 g/mol
LogP4.37
Rot. Bonds5

About ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate

ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate (PubChem CID 91531913) has the molecular formula C27H32FN3O4S and a molecular weight of 513.64 g/mol. Its IUPAC name is ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate
PubChem CID91531913
Molecular FormulaC27H32FN3O4S
Molecular Weight513.64 g/mol
Exact Mass513.21
IUPAC Nameethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@@H](CNS1(=O)=O)[C@H]2C=Cc1ccc(-c2cccc(F)c2)cn1
InChIInChI=1S/C27H32FN3O4S/c1-2-35-27(32)31-22-9-10-23-19(13-22)14-26-25(16-30-36(26,33)34)24(23)11-8-21-7-6-18(15-29-21)17-4-3-5-20(28)12-17/h3-8,11-12,15,19,22-26,30H,2,9-10,13-14,16H2,1H3,(H,31,32)/t19-,22+,23+,24-,25-,26+/m0/s1
InChIKeyZRSQPALJRFZTGV-PHFZYIBWSA-N
XLogP4.37
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate with MolForge

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Related Compounds

ethyl N-[(3R,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-methyl-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[3,2-c][1,2]thiazol-7-yl]carbamate
CID 25214995
ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate;ethyl N-[(1S,3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-(hydroxymethyl)-2,2-dioxo-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-c]thiophen-6-yl]carbamate;ethyl N-[(3S,3aS,4S,4aR,7R,8aS,9aR)-4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-(hydroxymethyl)-1-methyl-2,2-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-naphtho[3,2-c][1,2]thiazol-7-yl]carbamate;ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-3-oxo-1,2,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f]isoindol-6-yl]carbamate
CID 161493016
ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate
CID 25213037
ethyl N-[(3aR,4aR,6R,8aR,9S,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][1]benzofuran-6-yl]carbamate
CID 91540734
ethyl N-[(1S,3aR,4aR,6R,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 24831861
ethyl N-[(1S,3aR,4aS,6S,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 59705362
ethyl N-[(1R,6R,8aR,9S,9aR)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 143673954
ethyl N-[(1R,3aR,4aS,6S,8aS,9R,9aS)-9-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 91191291
ethyl N-[(1R,3aR,4aR,6R,8aR,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 10028615
ethyl N-[(1R,3aS,4aR,6S,8aR,9R,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 59705325
ethyl N-[(1R,3aS,4aS,6S,8aS,9R,9aR)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 59705328
ethyl N-[(1S,3aS,4aR,6S,8aS,9S,9aS)-9-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1-methyl-3-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-1H-benzo[f][2]benzofuran-6-yl]carbamate
CID 24830753

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate?
The IUPAC name of ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate (CID 91531913) is ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate.
What is the SMILES notation for ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate?
The canonical SMILES for ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate is CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]1[C@@H](CNS1(=O)=O)[C@H]2C=Cc1ccc(-c2cccc(F)c2)cn1.
What is the InChIKey of ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate?
The InChIKey is ZRSQPALJRFZTGV-PHFZYIBWSA-N. The full InChI is InChI=1S/C27H32FN3O4S/c1-2-35-27(32)31-22-9-10-23-19(13-22)14-26-25(16-30-36(26,33)34)24(23)11-8-21-7-6-18(15-29-21)17-4-3-5-20(28)12-17/h3-8,11-12,15,19,22-26,30H,2,9-10,13-14,16H2,1H3,(H,31,32)/t19-,22+,23+,24-,25-,26+/m0/s1.
What are the key properties of ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate?
ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate has a molecular weight of 513.64 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3aR,4S,4aR,7R,8aS,9aR)-4-[2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-1,1-dioxo-2,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydronaphtho[2,3-d][1,2]thiazol-7-yl]carbamate is sourced from PubChem (CID 91531913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).