CID 71477733

C22H25FeN2O3PS+2 — CID 71477733

IUPAC—
SMILESCCOP(=O)(OCC)C(Nc1nc2ccccc2s1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H20N2O3PS.C5H5.Fe/c1-3-21-23(20,22-4-2)16(13-9-5-6-10-13)19-17-18-14-11-7-8-12-15(14)24-17;1-2-4-5-3-1;/h5-12,16H,3-4H2,1-2H3,(H,18,19);1-5H;/q;;+2
InChIKeyXCSIFSSXYIOIFD-UHFFFAOYSA-N
MW484.34 g/mol
LogP5.72
Rot. Bonds8

About CID 71477733

CID 71477733 (PubChem CID 71477733) has the molecular formula C22H25FeN2O3PS+2 and a molecular weight of 484.34 g/mol.

Molecular Properties

Compound NameCID 71477733
PubChem CID71477733
Molecular FormulaC22H25FeN2O3PS+2
Molecular Weight484.34 g/mol
Exact Mass484.07
IUPAC Name—
SMILESCCOP(=O)(OCC)C(Nc1nc2ccccc2s1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2]
InChIInChI=1S/C17H20N2O3PS.C5H5.Fe/c1-3-21-23(20,22-4-2)16(13-9-5-6-10-13)19-17-18-14-11-7-8-12-15(14)24-17;1-2-4-5-3-1;/h5-12,16H,3-4H2,1-2H3,(H,18,19);1-5H;/q;;+2
InChIKeyXCSIFSSXYIOIFD-UHFFFAOYSA-N
XLogP5.72
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.34
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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N-[diethoxyphosphoryl-(4-nitrophenyl)methyl]-6-methyl-1,3-benzothiazol-2-amine
CID 3875715
N-(4-methylpentan-2-yl)-1,3-benzothiazol-2-amine
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disodium;N-(diphosphonatomethyl)-1,3-benzothiazol-2-amine
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2-(1,3-benzothiazol-2-ylamino)-5-methoxypentanoic acid
CID 81078689
methyl (2S)-2-(1,3-benzothiazol-2-ylamino)propanoate
CID 6991162
N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine
CID 28533165
ethyl 2,2-bis[2-(1,3-benzothiazol-2-ylamino)-1,3-thiazol-4-yl]acetate
CID 59707819
N-(1,3-benzothiazol-2-yl)ethanesulfonamide
CID 1228177
methyl (E)-4-[2-(1,3-benzothiazol-2-ylamino)propanoylamino]but-2-enoate
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2-(1,3-benzothiazol-2-ylamino)-3-methylbutan-1-ol
CID 79246244

Frequently Asked Questions

What is the IUPAC name of CID 71477733?
The IUPAC name of CID 71477733 (CID 71477733) is not available.
What is the SMILES notation for CID 71477733?
The canonical SMILES for CID 71477733 is CCOP(=O)(OCC)C(Nc1nc2ccccc2s1)[C]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Fe+2].
What is the InChIKey of CID 71477733?
The InChIKey is XCSIFSSXYIOIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3PS.C5H5.Fe/c1-3-21-23(20,22-4-2)16(13-9-5-6-10-13)19-17-18-14-11-7-8-12-15(14)24-17;1-2-4-5-3-1;/h5-12,16H,3-4H2,1-2H3,(H,18,19);1-5H;/q;;+2.
What are the key properties of CID 71477733?
CID 71477733 has a molecular weight of 484.34 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71477733 is sourced from PubChem (CID 71477733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).