(2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide

C17H16ClN3O3S — CID 7258544

IUPAC(2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H16ClN3O3S/c1-12(25-11-13-5-3-2-4-6-13)17(22)20-19-10-14-9-15(21(23)24)7-8-16(14)18/h2-10,12H,11H2,1H3,(H,20,22)/b19-10-/t12-/m0/s1
InChIKeyISHADOXRADWSES-ZTPSMGMTSA-N
MW377.85 g/mol
LogP4.02
Rot. Bonds7

About (2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide

(2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide (PubChem CID 7258544) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is (2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name(2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide
PubChem CID7258544
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC Name(2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide
SMILESC[C@H](SCc1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H16ClN3O3S/c1-12(25-11-13-5-3-2-4-6-13)17(22)20-19-10-14-9-15(21(23)24)7-8-16(14)18/h2-10,12H,11H2,1H3,(H,20,22)/b19-10-/t12-/m0/s1
InChIKeyISHADOXRADWSES-ZTPSMGMTSA-N
XLogP4.02
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzylsulfanyl-N-[(Z)-(2-morpholin-4-yl-5-nitrophenyl)methylideneamino]propanamide
CID 94837883
(2S)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(2,2-diphenylacetyl)amino]-3-methylbutanamide
CID 40592929
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-phenylsulfanylpropanamide
CID 135619152
N-[(2-chloro-5-nitrophenyl)methylideneamino]hexanamide
CID 4955557
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911
2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 23858683
(2R)-N-[(Z)-[2-(dimethylamino)-5-nitrophenyl]methylideneamino]-2-phenylsulfanylpropanamide
CID 126008117
(2R)-2-benzylsulfanyl-N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 94837998
N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-naphthalen-1-ylsulfanylacetamide
CID 3708913
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]naphthalene-1-carboxamide
CID 94847766
2-(4-tert-butylphenyl)-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 126259033
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 6876829

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide?
The IUPAC name of (2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide (CID 7258544) is (2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide.
What is the SMILES notation for (2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide?
The canonical SMILES for (2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide is C[C@H](SCc1ccccc1)C(=O)N/N=C\c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide?
The InChIKey is ISHADOXRADWSES-ZTPSMGMTSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c1-12(25-11-13-5-3-2-4-6-13)17(22)20-19-10-14-9-15(21(23)24)7-8-16(14)18/h2-10,12H,11H2,1H3,(H,20,22)/b19-10-/t12-/m0/s1.
What are the key properties of (2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide?
(2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide has a molecular weight of 377.85 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzylsulfanyl-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]propanamide is sourced from PubChem (CID 7258544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).