5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide

C17H15N3O2S — CID 53211816

IUPAC5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide
SMILESN/C(=N/O)c1ccc2c(c1)N(C1CC1)C(=O)c1ccccc1S2
InChIInChI=1S/C17H15N3O2S/c18-16(19-22)10-5-8-15-13(9-10)20(11-6-7-11)17(21)12-3-1-2-4-14(12)23-15/h1-5,8-9,11,22H,6-7H2,(H2,18,19)
InChIKeyCPZWJZYSCMFBNB-UHFFFAOYSA-N
MW325.39 g/mol
LogP3.05
Rot. Bonds2

About 5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide

5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide (PubChem CID 53211816) has the molecular formula C17H15N3O2S and a molecular weight of 325.39 g/mol. Its IUPAC name is 5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide.

Molecular Properties

Compound Name5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide
PubChem CID53211816
Molecular FormulaC17H15N3O2S
Molecular Weight325.39 g/mol
Exact Mass325.09
IUPAC Name5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide
SMILESN/C(=N/O)c1ccc2c(c1)N(C1CC1)C(=O)c1ccccc1S2
InChIInChI=1S/C17H15N3O2S/c18-16(19-22)10-5-8-15-13(9-10)20(11-6-7-11)17(21)12-3-1-2-4-14(12)23-15/h1-5,8-9,11,22H,6-7H2,(H2,18,19)
InChIKeyCPZWJZYSCMFBNB-UHFFFAOYSA-N
XLogP3.05
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide?
The IUPAC name of 5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide (CID 53211816) is 5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide.
What is the SMILES notation for 5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide?
The canonical SMILES for 5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide is N/C(=N/O)c1ccc2c(c1)N(C1CC1)C(=O)c1ccccc1S2.
What is the InChIKey of 5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide?
The InChIKey is CPZWJZYSCMFBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S/c18-16(19-22)10-5-8-15-13(9-10)20(11-6-7-11)17(21)12-3-1-2-4-14(12)23-15/h1-5,8-9,11,22H,6-7H2,(H2,18,19).
What are the key properties of 5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide?
5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide has a molecular weight of 325.39 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N'-hydroxy-6-oxobenzo[b][1,4]benzothiazepine-3-carboximidamide is sourced from PubChem (CID 53211816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).