N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine

C19H20FN3O4S — CID 135352601

IUPACN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine
SMILESCOc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccc(OC(C)C)cc32)ccc1F
InChIInChI=1S/C19H20FN3O4S/c1-12(2)27-14-6-8-18-15(10-14)19(22-28(18,24)25)23(3)21-11-13-5-7-16(20)17(9-13)26-4/h5-12H,1-4H3/b21-11+
InChIKeyVDIZDNOCOLGRKK-SRZZPIQSSA-N
MW405.45 g/mol
LogP3.04
Rot. Bonds5

About N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine

N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine (PubChem CID 135352601) has the molecular formula C19H20FN3O4S and a molecular weight of 405.45 g/mol. Its IUPAC name is N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine
PubChem CID135352601
Molecular FormulaC19H20FN3O4S
Molecular Weight405.45 g/mol
Exact Mass405.12
IUPAC NameN-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine
SMILESCOc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccc(OC(C)C)cc32)ccc1F
InChIInChI=1S/C19H20FN3O4S/c1-12(2)27-14-6-8-18-15(10-14)19(22-28(18,24)25)23(3)21-11-13-5-7-16(20)17(9-13)26-4/h5-12H,1-4H3/b21-11+
InChIKeyVDIZDNOCOLGRKK-SRZZPIQSSA-N
XLogP3.04
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine?
The IUPAC name of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine (CID 135352601) is N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine is COc1cc(/C=N/N(C)C2=NS(=O)(=O)c3ccc(OC(C)C)cc32)ccc1F.
What is the InChIKey of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine?
The InChIKey is VDIZDNOCOLGRKK-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H20FN3O4S/c1-12(2)27-14-6-8-18-15(10-14)19(22-28(18,24)25)23(3)21-11-13-5-7-16(20)17(9-13)26-4/h5-12H,1-4H3/b21-11+.
What are the key properties of N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine?
N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine has a molecular weight of 405.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-N-methyl-1,1-dioxo-5-propan-2-yloxy-1,2-benzothiazol-3-amine is sourced from PubChem (CID 135352601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).