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

C19H17FN4OS — CID 9121307

IUPACN-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide
SMILESCc1nc2ccccc2n1CC(=O)NN=C1CCSc2ccc(F)cc21
InChIInChI=1S/C19H17FN4OS/c1-12-21-16-4-2-3-5-17(16)24(12)11-19(25)23-22-15-8-9-26-18-7-6-13(20)10-14(15)18/h2-7,10H,8-9,11H2,1H3,(H,23,25)
InChIKeyZPZIFVBMNUPOTL-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.50
Rot. Bonds3

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

N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide (PubChem CID 9121307) has the molecular formula C19H17FN4OS and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide
PubChem CID9121307
Molecular FormulaC19H17FN4OS
Molecular Weight368.44 g/mol
Exact Mass368.11
IUPAC NameN-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide
SMILESCc1nc2ccccc2n1CC(=O)NN=C1CCSc2ccc(F)cc21
InChIInChI=1S/C19H17FN4OS/c1-12-21-16-4-2-3-5-17(16)24(12)11-19(25)23-22-15-8-9-26-18-7-6-13(20)10-14(15)18/h2-7,10H,8-9,11H2,1H3,(H,23,25)
InChIKeyZPZIFVBMNUPOTL-UHFFFAOYSA-N
XLogP3.50
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.50
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-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 4845594
N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4856859
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121418
N-[(Z)-(3-fluorophenyl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9121419
2-(2-cyanophenoxy)-N-[(Z)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]acetamide
CID 9467470
N-(2,3-dihydroinden-1-ylideneamino)-2-[2-(trifluoromethyl)benzimidazol-1-yl]acetamide
CID 3561013
2-(2-methylbenzimidazol-1-yl)-N-(1-thiophen-2-ylethylideneamino)acetamide
CID 781499
N-(benzylideneamino)-2-(2-methylbenzimidazol-1-yl)acetamide
CID 4173634
2-(2-methylbenzimidazol-1-yl)-N-[(E)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 7387968
N-cyclopropyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 7755737
2-(2-methylbenzimidazol-1-yl)-N-[(Z)-1-pyridin-4-ylethylideneamino]acetamide
CID 9121387
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-methylbenzimidazol-1-yl)acetate
CID 23967917

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide?
The IUPAC name of N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide (CID 9121307) is N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide.
What is the SMILES notation for N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide?
The canonical SMILES for N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide is Cc1nc2ccccc2n1CC(=O)NN=C1CCSc2ccc(F)cc21.
What is the InChIKey of N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide?
The InChIKey is ZPZIFVBMNUPOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4OS/c1-12-21-16-4-2-3-5-17(16)24(12)11-19(25)23-22-15-8-9-26-18-7-6-13(20)10-14(15)18/h2-7,10H,8-9,11H2,1H3,(H,23,25).
What are the key properties of N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide?
N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methylbenzimidazol-1-yl)acetamide has a molecular weight of 368.44 g/mol, XLogP of 3.50, 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-methylbenzimidazol-1-yl)acetamide is sourced from PubChem (CID 9121307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).