[(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate

C53H46N4O6S — CID 144506753

About [(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate

[(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate (PubChem CID 144506753) has the molecular formula C53H46N4O6S and a molecular weight of 867.04 g/mol. Its IUPAC name is [(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate.

Molecular Properties

• Compound Name: [(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
• PubChem CID: 144506753
• Molecular Formula: C53H46N4O6S
• Molecular Weight: 867.04 g/mol
• Exact Mass: 866.31
• IUPAC Name: [(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
• SMILES: CC(=O)O/N=C(/C)c1ccc2c(c1)c1c3sc4ccccc4c(=O)c3ccc1n2CCCCCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N/OC(C)=O)ccc21
• InChI: InChI=1S/C53H46N4O6S/c1-31-14-8-9-15-39(31)51(60)38-20-24-46-43(30-38)42-28-36(32(2)54-62-34(4)58)18-22-45(42)56(46)26-12-6-7-13-27-57-47-23-19-37(33(3)55-63-35(5)59)29-44(47)50-48(57)25-21-41-52(61)40-16-10-11-17-49(40)64-53(41)50/h8-11,14-25,28-30H,6-7,12-13,26-27H2,1-5H3/b54-32+,55-33-
• InChIKey: BJNIZWQTXJMDJR-HBUWPMGLSA-N
• XLogP: 12.00
• TPSA: 121.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.04
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate?

The IUPAC name of [(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate (CID 144506753) is [(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate.

What is the SMILES notation for [(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate?

The canonical SMILES for [(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate is CC(=O)O/N=C(/C)c1ccc2c(c1)c1c3sc4ccccc4c(=O)c3ccc1n2CCCCCCn1c2ccc(C(=O)c3ccccc3C)cc2c2cc(/C(C)=N/OC(C)=O)ccc21.

What is the InChIKey of [(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate?

The InChIKey is BJNIZWQTXJMDJR-HBUWPMGLSA-N. The full InChI is InChI=1S/C53H46N4O6S/c1-31-14-8-9-15-39(31)51(60)38-20-24-46-43(30-38)42-28-36(32(2)54-62-34(4)58)18-22-45(42)56(46)26-12-6-7-13-27-57-47-23-19-37(33(3)55-63-35(5)59)29-44(47)50-48(57)25-21-41-52(61)40-16-10-11-17-49(40)64-53(41)50/h8-11,14-25,28-30H,6-7,12-13,26-27H2,1-5H3/b54-32+,55-33-.

What are the key properties of [(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate?

[(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate has a molecular weight of 867.04 g/mol, XLogP of 12.00, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[9-[6-[2-[(Z)-N-acetyloxy-C-methylcarbonimidoyl]-8-oxothiochromeno[3,2-c]carbazol-5-yl]hexyl]-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate is sourced from PubChem (CID 144506753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).