N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide

C17H14FN3OS — CID 7543493

IUPACN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
SMILESCC(=O)N(/N=C\c1ccc(C)cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C17H14FN3OS/c1-11-3-5-13(6-4-11)10-19-21(12(2)22)17-20-15-8-7-14(18)9-16(15)23-17/h3-10H,1-2H3/b19-10-
InChIKeyOHYMMDUOIOTQRE-GRSHGNNSSA-N
MW327.38 g/mol
LogP4.13
Rot. Bonds3

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide (PubChem CID 7543493) has the molecular formula C17H14FN3OS and a molecular weight of 327.38 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
PubChem CID7543493
Molecular FormulaC17H14FN3OS
Molecular Weight327.38 g/mol
Exact Mass327.08
IUPAC NameN-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide
SMILESCC(=O)N(/N=C\c1ccc(C)cc1)c1nc2ccc(F)cc2s1
InChIInChI=1S/C17H14FN3OS/c1-11-3-5-13(6-4-11)10-19-21(12(2)22)17-20-15-8-7-14(18)9-16(15)23-17/h3-10H,1-2H3/b19-10-
InChIKeyOHYMMDUOIOTQRE-GRSHGNNSSA-N
XLogP4.13
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide?
The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide (CID 7543493) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide.
What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide?
The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide is CC(=O)N(/N=C\c1ccc(C)cc1)c1nc2ccc(F)cc2s1.
What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide?
The InChIKey is OHYMMDUOIOTQRE-GRSHGNNSSA-N. The full InChI is InChI=1S/C17H14FN3OS/c1-11-3-5-13(6-4-11)10-19-21(12(2)22)17-20-15-8-7-14(18)9-16(15)23-17/h3-10H,1-2H3/b19-10-.
What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide?
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide has a molecular weight of 327.38 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(Z)-(4-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 7543493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).