N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide

C20H16ClN3O5S — CID 136816633

IUPACN-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
SMILESCOc1cc(/C=N\NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc(Cl)c1O
InChIInChI=1S/C20H16ClN3O5S/c1-29-16-9-12(8-14(21)20(16)26)10-22-23-18(25)11-24-15-6-2-4-13-5-3-7-17(19(13)15)30(24,27)28/h2-10,26H,11H2,1H3,(H,23,25)/b22-10-
InChIKeyUTJCASCXDAUNNW-YVNNLAQVSA-N
MW445.88 g/mol
LogP2.87
Rot. Bonds5

About N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide

N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide (PubChem CID 136816633) has the molecular formula C20H16ClN3O5S and a molecular weight of 445.88 g/mol. Its IUPAC name is N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
PubChem CID136816633
Molecular FormulaC20H16ClN3O5S
Molecular Weight445.88 g/mol
Exact Mass445.05
IUPAC NameN-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
SMILESCOc1cc(/C=N\NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc(Cl)c1O
InChIInChI=1S/C20H16ClN3O5S/c1-29-16-9-12(8-14(21)20(16)26)10-22-23-18(25)11-24-15-6-2-4-13-5-3-7-17(19(13)15)30(24,27)28/h2-10,26H,11H2,1H3,(H,23,25)/b22-10-
InChIKeyUTJCASCXDAUNNW-YVNNLAQVSA-N
XLogP2.87
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)-N-(4-methoxyphenyl)acetamide
CID 1016562
2-(benzotriazol-1-yl)-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136670326
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 135776796
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136661481
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide
CID 26783572
N-[(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-2-phenothiazin-10-ylacetamide
CID 136644588
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(2,4-dichlorophenoxy)butanamide
CID 135609327
2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 3250628
2-[5-(2-chlorophenyl)tetrazol-2-yl]-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 137101711
2,4-dichloro-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 137131275
N-[(E)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 135533720
N-(2-amino-2-ethylbutyl)-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide;hydrochloride
CID 119641534

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
The IUPAC name of N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide (CID 136816633) is N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide.
What is the SMILES notation for N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
The canonical SMILES for N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide is COc1cc(/C=N\NC(=O)CN2c3cccc4cccc(c34)S2(=O)=O)cc(Cl)c1O.
What is the InChIKey of N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
The InChIKey is UTJCASCXDAUNNW-YVNNLAQVSA-N. The full InChI is InChI=1S/C20H16ClN3O5S/c1-29-16-9-12(8-14(21)20(16)26)10-22-23-18(25)11-24-15-6-2-4-13-5-3-7-17(19(13)15)30(24,27)28/h2-10,26H,11H2,1H3,(H,23,25)/b22-10-.
What are the key properties of N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide?
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide has a molecular weight of 445.88 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetamide is sourced from PubChem (CID 136816633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).