2-azido-1-(2-chlorophenothiazin-10-yl)ethanone

C14H9ClN4OS — CID 86728072

IUPAC2-azido-1-(2-chlorophenothiazin-10-yl)ethanone
SMILES[N-]=[N+]=NCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C14H9ClN4OS/c15-9-5-6-13-11(7-9)19(14(20)8-17-18-16)10-3-1-2-4-12(10)21-13/h1-7H,8H2
InChIKeyFABUPOCZZFLEIT-UHFFFAOYSA-N
MW316.77 g/mol
LogP4.78
Rot. Bonds2

About 2-azido-1-(2-chlorophenothiazin-10-yl)ethanone

2-azido-1-(2-chlorophenothiazin-10-yl)ethanone (PubChem CID 86728072) has the molecular formula C14H9ClN4OS and a molecular weight of 316.77 g/mol. Its IUPAC name is 2-azido-1-(2-chlorophenothiazin-10-yl)ethanone.

Molecular Properties

Compound Name2-azido-1-(2-chlorophenothiazin-10-yl)ethanone
PubChem CID86728072
Molecular FormulaC14H9ClN4OS
Molecular Weight316.77 g/mol
Exact Mass316.02
IUPAC Name2-azido-1-(2-chlorophenothiazin-10-yl)ethanone
SMILES[N-]=[N+]=NCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C14H9ClN4OS/c15-9-5-6-13-11(7-9)19(14(20)8-17-18-16)10-3-1-2-4-12(10)21-13/h1-7H,8H2
InChIKeyFABUPOCZZFLEIT-UHFFFAOYSA-N
XLogP4.78
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
2-azido-1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CID 86728073
1-(2-chlorophenothiazin-10-yl)-2-(dimethylamino)ethanone
CID 709851
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone
CID 1114043
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone;hydrochloride
CID 2861917
1-(2-chlorophenothiazin-10-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 121238698
4-(2-chlorophenothiazin-10-yl)-4-oxo-N-phenylbutanamide
CID 102095506
N-[(E)-benzylideneamino]-2-chlorophenothiazine-10-carboxamide
CID 14027132
[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]-[2-(methylamino)-2-oxoethyl]azanium
CID 8772493
1-(2-chlorophenothiazin-10-yl)-3-morpholin-4-ylpropan-1-one
CID 1304402
1-(2-chlorophenothiazin-10-yl)-2-(2-methylimidazol-1-yl)ethanone
CID 54337450
1-(2-chlorophenothiazin-10-yl)-2-(4-methylpiperazine-1,4-diium-1-yl)ethanone dichloride
CID 43834134

Frequently Asked Questions

What is the IUPAC name of 2-azido-1-(2-chlorophenothiazin-10-yl)ethanone?
The IUPAC name of 2-azido-1-(2-chlorophenothiazin-10-yl)ethanone (CID 86728072) is 2-azido-1-(2-chlorophenothiazin-10-yl)ethanone.
What is the SMILES notation for 2-azido-1-(2-chlorophenothiazin-10-yl)ethanone?
The canonical SMILES for 2-azido-1-(2-chlorophenothiazin-10-yl)ethanone is [N-]=[N+]=NCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 2-azido-1-(2-chlorophenothiazin-10-yl)ethanone?
The InChIKey is FABUPOCZZFLEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4OS/c15-9-5-6-13-11(7-9)19(14(20)8-17-18-16)10-3-1-2-4-12(10)21-13/h1-7H,8H2.
What are the key properties of 2-azido-1-(2-chlorophenothiazin-10-yl)ethanone?
2-azido-1-(2-chlorophenothiazin-10-yl)ethanone has a molecular weight of 316.77 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1-(2-chlorophenothiazin-10-yl)ethanone is sourced from PubChem (CID 86728072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).