N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide

C19H14F4N4OS — CID 4845594

IUPACN-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
SMILESO=C(Cn1c(C(F)(F)F)nc2ccccc21)NN=C1CCSc2ccc(F)cc21
InChIInChI=1S/C19H14F4N4OS/c20-11-5-6-16-12(9-11)13(7-8-29-16)25-26-17(28)10-27-15-4-2-1-3-14(15)24-18(27)19(21,22)23/h1-6,9H,7-8,10H2,(H,26,28)
InChIKeyWDDPTQNMSALVLH-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.21
Rot. Bonds3

About N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide

N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide (PubChem CID 4845594) has the molecular formula C19H14F4N4OS and a molecular weight of 422.41 g/mol. Its IUPAC name is N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
PubChem CID4845594
Molecular FormulaC19H14F4N4OS
Molecular Weight422.41 g/mol
Exact Mass422.08
IUPAC NameN-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
SMILESO=C(Cn1c(C(F)(F)F)nc2ccccc21)NN=C1CCSc2ccc(F)cc21
InChIInChI=1S/C19H14F4N4OS/c20-11-5-6-16-12(9-11)13(7-8-29-16)25-26-17(28)10-27-15-4-2-1-3-14(15)24-18(27)19(21,22)23/h1-6,9H,7-8,10H2,(H,26,28)
InChIKeyWDDPTQNMSALVLH-UHFFFAOYSA-N
XLogP4.21
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
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

N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121307
N-(2,3-dihydroinden-1-ylideneamino)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 3561013
2-(2-cyanophenoxy)-N-[(Z)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]acetamide
CID 9467470
N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4856859
N-(1-naphthalen-2-ylethylideneamino)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 5223322
N-[(E)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 30180715
N-[(E)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 30180714
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 26706070
N-[(4-hydroxyphenyl)methylideneamino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 5165448
N-(pyridin-2-ylmethyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 40655464
N-(2-fluoro-5-methylphenyl)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 40723406
1-pyrrolidin-1-yl-2-[2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 1477753

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide (CID 4845594) is N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide is O=C(Cn1c(C(F)(F)F)nc2ccccc21)NN=C1CCSc2ccc(F)cc21.
What is the InChIKey of N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
The InChIKey is WDDPTQNMSALVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N4OS/c20-11-5-6-16-12(9-11)13(7-8-29-16)25-26-17(28)10-27-15-4-2-1-3-14(15)24-18(27)19(21,22)23/h1-6,9H,7-8,10H2,(H,26,28).
What are the key properties of N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide?
N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide has a molecular weight of 422.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 4845594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).