3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one

C16H11IN2O3S — CID 101490364

IUPAC3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one
SMILESCN1C(=O)C(I)=C(c2ccc([N+](=O)[O-])cc2)Sc2ccccc21
InChIInChI=1S/C16H11IN2O3S/c1-18-12-4-2-3-5-13(12)23-15(14(17)16(18)20)10-6-8-11(9-7-10)19(21)22/h2-9H,1H3
InChIKeyRGIUFRXCWXQXBY-UHFFFAOYSA-N
MW438.25 g/mol
LogP4.47
Rot. Bonds2

About 3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one

3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one (PubChem CID 101490364) has the molecular formula C16H11IN2O3S and a molecular weight of 438.25 g/mol. Its IUPAC name is 3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one
PubChem CID101490364
Molecular FormulaC16H11IN2O3S
Molecular Weight438.25 g/mol
Exact Mass437.95
IUPAC Name3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one
SMILESCN1C(=O)C(I)=C(c2ccc([N+](=O)[O-])cc2)Sc2ccccc21
InChIInChI=1S/C16H11IN2O3S/c1-18-12-4-2-3-5-13(12)23-15(14(17)16(18)20)10-6-8-11(9-7-10)19(21)22/h2-9H,1H3
InChIKeyRGIUFRXCWXQXBY-UHFFFAOYSA-N
XLogP4.47
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.25
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-nitrobenzo[b][1,4]benzothiazepin-6-one
CID 23658673
(2E)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-nitrophenyl)acetonitrile
CID 6523245
(3E)-3-(3-methyl-1,3-benzothiazol-2-ylidene)-6-nitro-2-benzofuran-1-one
CID 134124913
4,5-bis(4-nitrophenyl)-2-[2,3,4-tris[4,5-bis(4-nitrophenyl)-1,3-dithiol-2-ylidene]cyclobutylidene]-1,3-dithiole
CID 177445704
(3Z)-1-methyl-3-[(4-nitrophenyl)-phenylmethylidene]indol-2-one
CID 102500179
7-chloro-10-methyl-2-nitrophenothiazine
CID 12726103
(3Z)-5-(4-fluorophenyl)-1-methyl-3-[(4-nitrophenyl)methylidene]-1,4-benzodiazepin-2-one
CID 139233892
2-(4-nitrophenyl)-4-phenyl-2H-pyrimido[2,1-b][1,3]benzothiazole
CID 141057604
11-methyl-5H-indolo[2,3-b][1,5]benzothiazepin-12-one
CID 15651166
2-(2-iodo-5-nitrophenyl)isoindole-1,3-dione
CID 168516776
5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
(E)-4-(3-methyl-1,3-benzothiazol-2-ylidene)-N-(3-nitrophenyl)but-2-en-1-imine
CID 6998740

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one?
The IUPAC name of 3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one (CID 101490364) is 3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one.
What is the SMILES notation for 3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one?
The canonical SMILES for 3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one is CN1C(=O)C(I)=C(c2ccc([N+](=O)[O-])cc2)Sc2ccccc21.
What is the InChIKey of 3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one?
The InChIKey is RGIUFRXCWXQXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11IN2O3S/c1-18-12-4-2-3-5-13(12)23-15(14(17)16(18)20)10-6-8-11(9-7-10)19(21)22/h2-9H,1H3.
What are the key properties of 3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one?
3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one has a molecular weight of 438.25 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5-methyl-2-(4-nitrophenyl)-1,5-benzothiazepin-4-one is sourced from PubChem (CID 101490364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).