2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide

C17H15FN4O2S — CID 9031377

IUPAC2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CNc2nc3ccccc3s2)cc1F
InChIInChI=1S/C17H15FN4O2S/c1-24-14-7-6-11(8-12(14)18)9-20-22-16(23)10-19-17-21-13-4-2-3-5-15(13)25-17/h2-9H,10H2,1H3,(H,19,21)(H,22,23)/b20-9-
InChIKeyDKCVJCXMGGQVIY-UKWGHVSLSA-N
MW358.40 g/mol
LogP3.01
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide

2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide (PubChem CID 9031377) has the molecular formula C17H15FN4O2S and a molecular weight of 358.40 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide
PubChem CID9031377
Molecular FormulaC17H15FN4O2S
Molecular Weight358.40 g/mol
Exact Mass358.09
IUPAC Name2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(/C=N\NC(=O)CNc2nc3ccccc3s2)cc1F
InChIInChI=1S/C17H15FN4O2S/c1-24-14-7-6-11(8-12(14)18)9-20-22-16(23)10-19-17-21-13-4-2-3-5-15(13)25-17/h2-9H,10H2,1H3,(H,19,21)(H,22,23)/b20-9-
InChIKeyDKCVJCXMGGQVIY-UKWGHVSLSA-N
XLogP3.01
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
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 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide (CID 9031377) is 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide is COc1ccc(/C=N\NC(=O)CNc2nc3ccccc3s2)cc1F.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is DKCVJCXMGGQVIY-UKWGHVSLSA-N. The full InChI is InChI=1S/C17H15FN4O2S/c1-24-14-7-6-11(8-12(14)18)9-20-22-16(23)10-19-17-21-13-4-2-3-5-15(13)25-17/h2-9H,10H2,1H3,(H,19,21)(H,22,23)/b20-9-.
What are the key properties of 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 358.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylamino)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 9031377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).