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

C27H30N2O6S — CID 71209929

IUPAC2-[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
SMILESCOc1ccc2c3c1OC1CC(O)C=CC31CCN(CCCCN1C(=O)c3ccccc3S1(=O)=O)C2
InChIInChI=1S/C27H30N2O6S/c1-34-21-9-8-18-17-28(15-12-27-11-10-19(30)16-23(27)35-25(21)24(18)27)13-4-5-14-29-26(31)20-6-2-3-7-22(20)36(29,32)33/h2-3,6-11,19,23,30H,4-5,12-17H2,1H3
InChIKeyNSLKTXHORUYEKW-UHFFFAOYSA-N
MW510.61 g/mol
LogP2.85
Rot. Bonds6

About 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

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 (PubChem CID 71209929) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID71209929
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC Name2-[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
SMILESCOc1ccc2c3c1OC1CC(O)C=CC31CCN(CCCCN1C(=O)c3ccccc3S1(=O)=O)C2
InChIInChI=1S/C27H30N2O6S/c1-34-21-9-8-18-17-28(15-12-27-11-10-19(30)16-23(27)35-25(21)24(18)27)13-4-5-14-29-26(31)20-6-2-3-7-22(20)36(29,32)33/h2-3,6-11,19,23,30H,4-5,12-17H2,1H3
InChIKeyNSLKTXHORUYEKW-UHFFFAOYSA-N
XLogP2.85
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 52.85
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-(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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c3c1OC1CC(O)C=CC31CCN(CCCCN1C(=O)c3ccccc3S1(=O)=O)C2.
What is the InChIKey of 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?
The InChIKey is NSLKTXHORUYEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-34-21-9-8-18-17-28(15-12-27-11-10-19(30)16-23(27)35-25(21)24(18)27)13-4-5-14-29-26(31)20-6-2-3-7-22(20)36(29,32)33/h2-3,6-11,19,23,30H,4-5,12-17H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 510.61 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71209929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).