N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide

C18H11Cl2FN2OS — CID 42524763

IUPACN-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C18H11Cl2FN2OS/c1-2-9-23-16-13(19)7-8-14(20)17(16)25-18(23)22-15(24)10-11-3-5-12(21)6-4-11/h1,3-8H,9-10H2/b22-18-
InChIKeyKEXFNXYWAICETR-PYCFMQQDSA-N
MW393.27 g/mol
LogP4.45
Rot. Bonds3

About N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide

N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide (PubChem CID 42524763) has the molecular formula C18H11Cl2FN2OS and a molecular weight of 393.27 g/mol. Its IUPAC name is N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
PubChem CID42524763
Molecular FormulaC18H11Cl2FN2OS
Molecular Weight393.27 g/mol
Exact Mass392.00
IUPAC NameN-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
SMILESC#CCn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21
InChIInChI=1S/C18H11Cl2FN2OS/c1-2-9-23-16-13(19)7-8-14(20)17(16)25-18(23)22-15(24)10-11-3-5-12(21)6-4-11/h1,3-8H,9-10H2/b22-18-
InChIKeyKEXFNXYWAICETR-PYCFMQQDSA-N
XLogP4.45
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4,7-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-2-(4-fluorophenyl)acetamide
CID 42524758
N-(5,6-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide
CID 40518958
N-(4-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)acetamide
CID 40700323
N-(4,7-dichloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-ethoxyphenyl)acetamide
CID 30715588
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2,5-dimethoxybenzamide
CID 16848932
N-(7-chloro-4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7590365
2-(1,3-benzodioxol-5-yl)-N-(4,7-dimethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 41108015
N-(5-chloro-4-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 43946429
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044109
N-(6-fluoro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-naphthalen-1-ylacetamide
CID 4247564
methyl 2-[7-chloro-4-methoxy-2-(2-phenylacetyl)imino-1,3-benzothiazol-3-yl]acetate
CID 7590338
2-(4-methylphenyl)-N-(5-nitro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)acetamide
CID 16852072

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide (CID 42524763) is N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide is C#CCn1/c(=N/C(=O)Cc2ccc(F)cc2)sc2c(Cl)ccc(Cl)c21.
What is the InChIKey of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide?
The InChIKey is KEXFNXYWAICETR-PYCFMQQDSA-N. The full InChI is InChI=1S/C18H11Cl2FN2OS/c1-2-9-23-16-13(19)7-8-14(20)17(16)25-18(23)22-15(24)10-11-3-5-12(21)6-4-11/h1,3-8H,9-10H2/b22-18-.
What are the key properties of N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide?
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide has a molecular weight of 393.27 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 42524763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).