2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol

C19H19ClFN3O4S — CID 135352609

IUPAC2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol
SMILESCOc1cc(/C=N/N(CC(CO)CCl)C2=NS(=O)(=O)c3ccccc32)ccc1F
InChIInChI=1S/C19H19ClFN3O4S/c1-28-17-8-13(6-7-16(17)21)10-22-24(11-14(9-20)12-25)19-15-4-2-3-5-18(15)29(26,27)23-19/h2-8,10,14,25H,9,11-12H2,1H3/b22-10+
InChIKeySVGMGKGKIQTTLO-LSHDLFTRSA-N
MW439.90 g/mol
LogP2.47
Rot. Bonds7

About 2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol

2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol (PubChem CID 135352609) has the molecular formula C19H19ClFN3O4S and a molecular weight of 439.90 g/mol. Its IUPAC name is 2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol.

Molecular Properties

Compound Name2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol
PubChem CID135352609
Molecular FormulaC19H19ClFN3O4S
Molecular Weight439.90 g/mol
Exact Mass439.08
IUPAC Name2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol
SMILESCOc1cc(/C=N/N(CC(CO)CCl)C2=NS(=O)(=O)c3ccccc32)ccc1F
InChIInChI=1S/C19H19ClFN3O4S/c1-28-17-8-13(6-7-16(17)21)10-22-24(11-14(9-20)12-25)19-15-4-2-3-5-18(15)29(26,27)23-19/h2-8,10,14,25H,9,11-12H2,1H3/b22-10+
InChIKeySVGMGKGKIQTTLO-LSHDLFTRSA-N
XLogP2.47
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol?
The IUPAC name of 2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol (CID 135352609) is 2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol.
What is the SMILES notation for 2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol?
The canonical SMILES for 2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol is COc1cc(/C=N/N(CC(CO)CCl)C2=NS(=O)(=O)c3ccccc32)ccc1F.
What is the InChIKey of 2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol?
The InChIKey is SVGMGKGKIQTTLO-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H19ClFN3O4S/c1-28-17-8-13(6-7-16(17)21)10-22-24(11-14(9-20)12-25)19-15-4-2-3-5-18(15)29(26,27)23-19/h2-8,10,14,25H,9,11-12H2,1H3/b22-10+.
What are the key properties of 2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol?
2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol has a molecular weight of 439.90 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]propan-1-ol is sourced from PubChem (CID 135352609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).