2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide

C17H13F2N3OS2 — CID 9358699

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nc2ccccc2s1)c1ccc(F)cc1F
InChIInChI=1S/C17H13F2N3OS2/c1-10(12-7-6-11(18)8-13(12)19)21-22-16(23)9-24-17-20-14-4-2-3-5-15(14)25-17/h2-8H,9H2,1H3,(H,22,23)/b21-10-
InChIKeyNUDGKLGOVTURAD-FBHDLOMBSA-N
MW377.44 g/mol
LogP4.21
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide (PubChem CID 9358699) has the molecular formula C17H13F2N3OS2 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide
PubChem CID9358699
Molecular FormulaC17H13F2N3OS2
Molecular Weight377.44 g/mol
Exact Mass377.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)CSc1nc2ccccc2s1)c1ccc(F)cc1F
InChIInChI=1S/C17H13F2N3OS2/c1-10(12-7-6-11(18)8-13(12)19)21-22-16(23)9-24-17-20-14-4-2-3-5-15(14)25-17/h2-8H,9H2,1H3,(H,22,23)/b21-10-
InChIKeyNUDGKLGOVTURAD-FBHDLOMBSA-N
XLogP4.21
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]acetamide
CID 7463335
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(4-phenylphenyl)ethylideneamino]acetamide
CID 6184613
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2-hydroxynaphthalen-1-yl)ethylideneamino]acetamide
CID 135953187
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(hex-5-en-2-ylideneamino)acetamide
CID 2878154
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-N-[1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 4054612
[2-(4-acetamido-2-fluorophenyl)-2-oxoethyl] 2-(1,3-benzothiazol-2-ylsulfanyl)acetate
CID 46805898
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-fluoro-2-nitrophenyl)acetamide
CID 4224169
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]acetamide
CID 8979484
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 40617475
N-(4-acetamidophenyl)-2-(1,3-benzothiazol-2-ylsulfanyl)acetamide
CID 1348443
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 2621082
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(4-methylsulfanylphenyl)methylideneamino]acetamide
CID 1386193

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide (CID 9358699) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide is C/C(=N/NC(=O)CSc1nc2ccccc2s1)c1ccc(F)cc1F.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide?
The InChIKey is NUDGKLGOVTURAD-FBHDLOMBSA-N. The full InChI is InChI=1S/C17H13F2N3OS2/c1-10(12-7-6-11(18)8-13(12)19)21-22-16(23)9-24-17-20-14-4-2-3-5-15(14)25-17/h2-8H,9H2,1H3,(H,22,23)/b21-10-.
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide has a molecular weight of 377.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-1-(2,4-difluorophenyl)ethylideneamino]acetamide is sourced from PubChem (CID 9358699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).