2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one

C27H30N2O4S — CID 69443051

IUPAC2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCn1sc3ccccc3c1=O)C2
InChIInChI=1S/C27H30N2O4S/c1-32-21-9-8-18-17-28(13-4-5-14-29-26(31)20-6-2-3-7-22(20)34-29)15-12-27-11-10-19(30)16-23(27)33-25(21)24(18)27/h2-3,6-11,19,23,30H,4-5,12-17H2,1H3/t19-,23-,27-/m0/s1
InChIKeyNWJZTWVNLAHMOM-UHORWHLBSA-N
MW478.61 g/mol
LogP4.08
Rot. Bonds6

About 2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one

2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one (PubChem CID 69443051) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is 2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one
PubChem CID69443051
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one
SMILESCOc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCn1sc3ccccc3c1=O)C2
InChIInChI=1S/C27H30N2O4S/c1-32-21-9-8-18-17-28(13-4-5-14-29-26(31)20-6-2-3-7-22(20)34-29)15-12-27-11-10-19(30)16-23(27)33-25(21)24(18)27/h2-3,6-11,19,23,30H,4-5,12-17H2,1H3/t19-,23-,27-/m0/s1
InChIKeyNWJZTWVNLAHMOM-UHORWHLBSA-N
XLogP4.08
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.61
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one with MolForge

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Related Compounds

(14R)-4-(3-aminopropyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 16638901
(1S,12S,14R)-4-[6-(4-hydroxypiperidin-1-yl)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783432
(12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210860
(12S,14R)-9-methoxy-4-propyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173167124
2-[4-(14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl)butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 71209929
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 10470135
2-[6-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 44543644
2-[5-[(12R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]pentyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 71210927
ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate
CID 146028052
3-[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-N-propan-2-ylpropanamide
CID 58645980
2-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]-N-naphthalen-1-ylacetamide
CID 139970717
(12S,14R)-4-(cyclopropylmethyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71220867

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one?
The IUPAC name of 2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one (CID 69443051) is 2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one is COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCCn1sc3ccccc3c1=O)C2.
What is the InChIKey of 2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one?
The InChIKey is NWJZTWVNLAHMOM-UHORWHLBSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-32-21-9-8-18-17-28(13-4-5-14-29-26(31)20-6-2-3-7-22(20)34-29)15-12-27-11-10-19(30)16-23(27)33-25(21)24(18)27/h2-3,6-11,19,23,30H,4-5,12-17H2,1H3/t19-,23-,27-/m0/s1.
What are the key properties of 2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one?
2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one has a molecular weight of 478.61 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S,12S,14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]butyl]-1,2-benzothiazol-3-one is sourced from PubChem (CID 69443051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).