4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C23H16FN3O3S2 — CID 121044589

IUPAC4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2ccccc21
InChIInChI=1S/C23H16FN3O3S2/c1-2-15-27-20-5-3-4-6-21(20)31-23(27)25-22(28)16-7-11-18(12-8-16)26-32(29,30)19-13-9-17(24)10-14-19/h1,3-14,26H,15H2/b25-23-
InChIKeyMHIWRAFBLNCBDK-BZZOAKBMSA-N
MW465.53 g/mol
LogP4.02
Rot. Bonds5

About 4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 121044589) has the molecular formula C23H16FN3O3S2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID121044589
Molecular FormulaC23H16FN3O3S2
Molecular Weight465.53 g/mol
Exact Mass465.06
IUPAC Name4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2ccccc21
InChIInChI=1S/C23H16FN3O3S2/c1-2-15-27-20-5-3-4-6-21(20)31-23(27)25-22(28)16-7-11-18(12-8-16)26-32(29,30)19-13-9-17(24)10-14-19/h1,3-14,26H,15H2/b25-23-
InChIKeyMHIWRAFBLNCBDK-BZZOAKBMSA-N
XLogP4.02
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonamido)-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043797
methyl 2-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121044588
4-(benzenesulfonamido)-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043683
methyl 2-[4-[(4-methylphenyl)sulfonylamino]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 121044187
4-piperidin-1-ylsulfonyl-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 5075459
3-[(4-fluorophenyl)sulfonylamino]-N-(6-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121042172
4-(benzenesulfonamido)-N-(7-prop-2-ynyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 121043840
N-(6-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044195
4-(benzenesulfonamido)-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 121043724
4-nitro-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4652558
N-(5,6-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 43979868
N-(4,7-dichloro-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 121044109

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 121044589) is 4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)sc2ccccc21.
What is the InChIKey of 4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is MHIWRAFBLNCBDK-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H16FN3O3S2/c1-2-15-27-20-5-3-4-6-21(20)31-23(27)25-22(28)16-7-11-18(12-8-16)26-32(29,30)19-13-9-17(24)10-14-19/h1,3-14,26H,15H2/b25-23-.
What are the key properties of 4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 465.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)sulfonylamino]-N-(3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 121044589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).