2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide

C24H20N4OS2 — CID 6886842

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide
SMILESCCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nc4ccccc4s3)ccc21
InChIInChI=1S/C24H20N4OS2/c1-2-28-20-9-5-3-7-17(20)18-13-16(11-12-21(18)28)14-25-27-23(29)15-30-24-26-19-8-4-6-10-22(19)31-24/h3-14H,2,15H2,1H3,(H,27,29)/b25-14+
InChIKeyWCVUQQOGSSGWQC-AFUMVMLFSA-N
MW444.59 g/mol
LogP5.67
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide (PubChem CID 6886842) has the molecular formula C24H20N4OS2 and a molecular weight of 444.59 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide
PubChem CID6886842
Molecular FormulaC24H20N4OS2
Molecular Weight444.59 g/mol
Exact Mass444.11
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide
SMILESCCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nc4ccccc4s3)ccc21
InChIInChI=1S/C24H20N4OS2/c1-2-28-20-9-5-3-7-17(20)18-13-16(11-12-21(18)28)14-25-27-23(29)15-30-24-26-19-8-4-6-10-22(19)31-24/h3-14H,2,15H2,1H3,(H,27,29)/b25-14+
InChIKeyWCVUQQOGSSGWQC-AFUMVMLFSA-N
XLogP5.67
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide (CID 6886842) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide is CCn1c2ccccc2c2cc(/C=N/NC(=O)CSc3nc4ccccc4s3)ccc21.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide?
The InChIKey is WCVUQQOGSSGWQC-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H20N4OS2/c1-2-28-20-9-5-3-7-17(20)18-13-16(11-12-21(18)28)14-25-27-23(29)15-30-24-26-19-8-4-6-10-22(19)31-24/h3-14H,2,15H2,1H3,(H,27,29)/b25-14+.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide has a molecular weight of 444.59 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-(9-ethylcarbazol-3-yl)methylideneamino]acetamide is sourced from PubChem (CID 6886842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).