2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

C28H25N3O8S — CID 110206025

IUPAC2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CN/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)sc2c1
InChIInChI=1S/C28H25N3O8S/c1-11-23(35)21(13(3)32)25-22(24(11)36)28(4)18(39-25)9-16(33)20(26(28)37)12(2)29-10-19(34)31-27-30-15-7-6-14(38-5)8-17(15)40-27/h6-9,29,35-36H,10H2,1-5H3,(H,30,31,34)/b20-12+/t28-/m0/s1
InChIKeyVJRRBJFGQZYRSC-XGOYUMGASA-N
MW563.59 g/mol
LogP3.42
Rot. Bonds6

About 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide

2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 110206025) has the molecular formula C28H25N3O8S and a molecular weight of 563.59 g/mol. Its IUPAC name is 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
PubChem CID110206025
Molecular FormulaC28H25N3O8S
Molecular Weight563.59 g/mol
Exact Mass563.14
IUPAC Name2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide
SMILESCOc1ccc2nc(NC(=O)CN/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)sc2c1
InChIInChI=1S/C28H25N3O8S/c1-11-23(35)21(13(3)32)25-22(24(11)36)28(4)18(39-25)9-16(33)20(26(28)37)12(2)29-10-19(34)31-27-30-15-7-6-14(38-5)8-17(15)40-27/h6-9,29,35-36H,10H2,1-5H3,(H,30,31,34)/b20-12+/t28-/m0/s1
InChIKeyVJRRBJFGQZYRSC-XGOYUMGASA-N
XLogP3.42
TPSA164.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.59
LogP ≤ 53.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide (CID 110206025) is 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(NC(=O)CN/C(C)=C3\C(=O)C=C4Oc5c(C(C)=O)c(O)c(C)c(O)c5[C@@]4(C)C3=O)sc2c1.
What is the InChIKey of 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is VJRRBJFGQZYRSC-XGOYUMGASA-N. The full InChI is InChI=1S/C28H25N3O8S/c1-11-23(35)21(13(3)32)25-22(24(11)36)28(4)18(39-25)9-16(33)20(26(28)37)12(2)29-10-19(34)31-27-30-15-7-6-14(38-5)8-17(15)40-27/h6-9,29,35-36H,10H2,1-5H3,(H,30,31,34)/b20-12+/t28-/m0/s1.
What are the key properties of 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide?
2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 563.59 g/mol, XLogP of 3.42, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 110206025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).