N'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide

C21H16IN3O3S — CID 4928295

IUPACN'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)N2c3ccccc3Sc3ccccc32)cc1I
InChIInChI=1S/C21H16IN3O3S/c1-28-17-11-10-13(12-14(17)22)20(26)23-24-21(27)25-15-6-2-4-8-18(15)29-19-9-5-3-7-16(19)25/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyLLTYEYSDXHXYSS-UHFFFAOYSA-N
MW517.35 g/mol
LogP4.96
Rot. Bonds2

About N'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide

N'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide (PubChem CID 4928295) has the molecular formula C21H16IN3O3S and a molecular weight of 517.35 g/mol. Its IUPAC name is N'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide.

Molecular Properties

Compound NameN'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide
PubChem CID4928295
Molecular FormulaC21H16IN3O3S
Molecular Weight517.35 g/mol
Exact Mass517.00
IUPAC NameN'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)N2c3ccccc3Sc3ccccc32)cc1I
InChIInChI=1S/C21H16IN3O3S/c1-28-17-11-10-13(12-14(17)22)20(26)23-24-21(27)25-15-6-2-4-8-18(15)29-19-9-5-3-7-16(19)25/h2-12H,1H3,(H,23,26)(H,24,27)
InChIKeyLLTYEYSDXHXYSS-UHFFFAOYSA-N
XLogP4.96
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.35
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-methoxybenzoyl)phenothiazine-10-carbohydrazide
CID 4928260
N'-(2-methoxybenzoyl)phenothiazine-10-carbohydrazide
CID 4928367
1-[(3-iodo-4-methoxybenzoyl)amino]-3-phenylurea
CID 5186503
N-(2,5-dimethoxyphenyl)phenothiazine-10-carboxamide
CID 4194410
3-iodo-4-methoxy-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 6118091
N'-(2-indol-1-ylacetyl)-3-iodo-4-methoxybenzohydrazide
CID 17080278
N'-hexanoyl-3-iodo-4-methoxybenzohydrazide
CID 4953926
2-bromo-N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 5087657
1-(4-chlorophenyl)-3-[(3-iodo-4-methoxybenzoyl)amino]urea
CID 1011551
3-iodo-N-[3-[(3-iodo-4-methoxybenzoyl)amino]propyl]-4-methoxybenzamide
CID 4981153
N'-[2-(4-chlorophenoxy)propanoyl]-3-iodo-4-methoxybenzohydrazide
CID 4944161
N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide
CID 4636463

Frequently Asked Questions

What is the IUPAC name of N'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide?
The IUPAC name of N'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide (CID 4928295) is N'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide.
What is the SMILES notation for N'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide?
The canonical SMILES for N'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide is COc1ccc(C(=O)NNC(=O)N2c3ccccc3Sc3ccccc32)cc1I.
What is the InChIKey of N'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide?
The InChIKey is LLTYEYSDXHXYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16IN3O3S/c1-28-17-11-10-13(12-14(17)22)20(26)23-24-21(27)25-15-6-2-4-8-18(15)29-19-9-5-3-7-16(19)25/h2-12H,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide?
N'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide has a molecular weight of 517.35 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-iodo-4-methoxybenzoyl)phenothiazine-10-carbohydrazide is sourced from PubChem (CID 4928295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).