3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide

C21H27N3O2S — CID 23328075

IUPAC3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)CCN1C(=O)CSc3ccccc31)C2
InChIInChI=1S/C21H27N3O2S/c1-20(2)14-8-10-21(20,3)17(12-14)22-23-18(25)9-11-24-15-6-4-5-7-16(15)27-13-19(24)26/h4-7,14H,8-13H2,1-3H3,(H,23,25)/b22-17+/t14-,21-/m0/s1
InChIKeyOIBZJFSELZVWHK-XNCNWCNOSA-N
MW385.53 g/mol
LogP3.83
Rot. Bonds4

About 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide

3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide (PubChem CID 23328075) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide.

Molecular Properties

Compound Name3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
PubChem CID23328075
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)CCN1C(=O)CSc3ccccc31)C2
InChIInChI=1S/C21H27N3O2S/c1-20(2)14-8-10-21(20,3)17(12-14)22-23-18(25)9-11-24-15-6-4-5-7-16(15)27-13-19(24)26/h4-7,14H,8-13H2,1-3H3,(H,23,25)/b22-17+/t14-,21-/m0/s1
InChIKeyOIBZJFSELZVWHK-XNCNWCNOSA-N
XLogP3.83
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide?
The IUPAC name of 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide (CID 23328075) is 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide.
What is the SMILES notation for 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide?
The canonical SMILES for 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide is CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)CCN1C(=O)CSc3ccccc31)C2.
What is the InChIKey of 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide?
The InChIKey is OIBZJFSELZVWHK-XNCNWCNOSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-20(2)14-8-10-21(20,3)17(12-14)22-23-18(25)9-11-24-15-6-4-5-7-16(15)27-13-19(24)26/h4-7,14H,8-13H2,1-3H3,(H,23,25)/b22-17+/t14-,21-/m0/s1.
What are the key properties of 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide?
3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide has a molecular weight of 385.53 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-1,4-benzothiazin-4-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanamide is sourced from PubChem (CID 23328075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).