N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide

C21H19ClN2OS — CID 7674064

IUPACN-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
SMILESO=C(N/N=C1/C[C@H]2CC=C[C@@H]12)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClN2OS/c22-17-8-10-18(11-9-17)26-13-14-4-6-15(7-5-14)21(25)24-23-20-12-16-2-1-3-19(16)20/h1,3-11,16,19H,2,12-13H2,(H,24,25)/b23-20-/t16-,19-/m1/s1
InChIKeyWRSMDMRLTBGRTP-XZFPPTPQSA-N
MW382.92 g/mol
LogP5.31
Rot. Bonds5

About N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide

N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide (PubChem CID 7674064) has the molecular formula C21H19ClN2OS and a molecular weight of 382.92 g/mol. Its IUPAC name is N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
PubChem CID7674064
Molecular FormulaC21H19ClN2OS
Molecular Weight382.92 g/mol
Exact Mass382.09
IUPAC NameN-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
SMILESO=C(N/N=C1/C[C@H]2CC=C[C@@H]12)c1ccc(CSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClN2OS/c22-17-8-10-18(11-9-17)26-13-14-4-6-15(7-5-14)21(25)24-23-20-12-16-2-1-3-19(16)20/h1,3-11,16,19H,2,12-13H2,(H,24,25)/b23-20-/t16-,19-/m1/s1
InChIKeyWRSMDMRLTBGRTP-XZFPPTPQSA-N
XLogP5.31
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.92
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-6-bicyclo[3.2.0]hept-3-enylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 6143286
N-(6-bicyclo[3.2.0]hept-3-enylideneamino)-4-(phenoxymethyl)benzamide
CID 3321972
N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-(phenoxymethyl)benzamide
CID 7435049
N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-tert-butylphenoxy)methyl]benzamide
CID 7957907
N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-2-chlorobenzamide
CID 7939655
4-[(4-chlorophenyl)sulfanylmethyl]-N-[(Z)-1-(4-iodophenyl)ethylideneamino]benzamide
CID 124544511
N-[(Z)-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylideneamino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 18555195
N-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-4-[(4-chlorophenoxy)methyl]benzamide
CID 9408998
4-[(4-chlorophenyl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 27648094
N-tert-butyl-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 7987976
N,N'-bis(6-bicyclo[3.2.0]hept-3-enylideneamino)pentanediamide
CID 4155511
N-(3-chlorophenyl)-4-[(4-chlorophenyl)sulfanylmethyl]benzamide
CID 3097669

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The IUPAC name of N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide (CID 7674064) is N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide.
What is the SMILES notation for N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The canonical SMILES for N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide is O=C(N/N=C1/C[C@H]2CC=C[C@@H]12)c1ccc(CSc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
The InChIKey is WRSMDMRLTBGRTP-XZFPPTPQSA-N. The full InChI is InChI=1S/C21H19ClN2OS/c22-17-8-10-18(11-9-17)26-13-14-4-6-15(7-5-14)21(25)24-23-20-12-16-2-1-3-19(16)20/h1,3-11,16,19H,2,12-13H2,(H,24,25)/b23-20-/t16-,19-/m1/s1.
What are the key properties of N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide?
N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide has a molecular weight of 382.92 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-3-enylidene]amino]-4-[(4-chlorophenyl)sulfanylmethyl]benzamide is sourced from PubChem (CID 7674064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).