N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide

C20H16FN3O3S2 — CID 38274587

IUPACN-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)/N=c2\sccn2Cc2ccccc2F)c1
InChIInChI=1S/C20H16FN3O3S2/c1-2-10-22-29(26,27)17-8-5-7-15(13-17)19(25)23-20-24(11-12-28-20)14-16-6-3-4-9-18(16)21/h1,3-9,11-13,22H,10,14H2/b23-20-
InChIKeyKOMQMOOVUQNPPE-ATJXCDBQSA-N
MW429.50 g/mol
LogP2.39
Rot. Bonds6

About N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide

N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide (PubChem CID 38274587) has the molecular formula C20H16FN3O3S2 and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide
PubChem CID38274587
Molecular FormulaC20H16FN3O3S2
Molecular Weight429.50 g/mol
Exact Mass429.06
IUPAC NameN-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)/N=c2\sccn2Cc2ccccc2F)c1
InChIInChI=1S/C20H16FN3O3S2/c1-2-10-22-29(26,27)17-8-5-7-15(13-17)19(25)23-20-24(11-12-28-20)14-16-6-3-4-9-18(16)21/h1,3-9,11-13,22H,10,14H2/b23-20-
InChIKeyKOMQMOOVUQNPPE-ATJXCDBQSA-N
XLogP2.39
TPSA80.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.39
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

N-[(2-fluorophenyl)methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 27009215
3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 31114867
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-4-methyl-3-sulfamoylbenzamide
CID 78845259
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3,5-dinitrobenzamide
CID 27676586
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]furan-3-carboxamide
CID 38274326
N-[2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-methylbenzamide
CID 38274070
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-2,6-dimethylpyrimidine-4-carboxamide
CID 75477442
2-[(4-bromophenyl)methylsulfonyl]-N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]acetamide
CID 112827187
2-(cyclopropylmethylamino)-N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]acetamide
CID 119822782
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]oxane-4-carboxamide
CID 38273891
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(prop-2-ynylsulfamoyl)benzamide
CID 24550323
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-pyrazol-1-ylpropanamide
CID 134048931

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide?
The IUPAC name of N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide (CID 38274587) is N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide.
What is the SMILES notation for N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide?
The canonical SMILES for N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide is C#CCNS(=O)(=O)c1cccc(C(=O)/N=c2\sccn2Cc2ccccc2F)c1.
What is the InChIKey of N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide?
The InChIKey is KOMQMOOVUQNPPE-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H16FN3O3S2/c1-2-10-22-29(26,27)17-8-5-7-15(13-17)19(25)23-20-24(11-12-28-20)14-16-6-3-4-9-18(16)21/h1,3-9,11-13,22H,10,14H2/b23-20-.
What are the key properties of N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide?
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide has a molecular weight of 429.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(prop-2-ynylsulfamoyl)benzamide is sourced from PubChem (CID 38274587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).