N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine

C22H20ClN5OS — CID 135665908

IUPACN-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(/N=N/c2sc(N/N=C/C3=C(Cl)c4ccccc4CC3)nc2C)cc1
InChIInChI=1S/C22H20ClN5OS/c1-14-21(27-26-17-9-11-18(29-2)12-10-17)30-22(25-14)28-24-13-16-8-7-15-5-3-4-6-19(15)20(16)23/h3-6,9-13H,7-8H2,1-2H3,(H,25,28)/b24-13+,27-26+
InChIKeyMXRYRRLEERUYRK-TUPHSRJVSA-N
MW437.96 g/mol
LogP6.87
Rot. Bonds6

About N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine

N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 135665908) has the molecular formula C22H20ClN5OS and a molecular weight of 437.96 g/mol. Its IUPAC name is N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine
PubChem CID135665908
Molecular FormulaC22H20ClN5OS
Molecular Weight437.96 g/mol
Exact Mass437.11
IUPAC NameN-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(/N=N/c2sc(N/N=C/C3=C(Cl)c4ccccc4CC3)nc2C)cc1
InChIInChI=1S/C22H20ClN5OS/c1-14-21(27-26-17-9-11-18(29-2)12-10-17)30-22(25-14)28-24-13-16-8-7-15-5-3-4-6-19(15)20(16)23/h3-6,9-13H,7-8H2,1-2H3,(H,25,28)/b24-13+,27-26+
InChIKeyMXRYRRLEERUYRK-TUPHSRJVSA-N
XLogP6.87
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.96
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-amine
CID 135665909
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-5-[[3-[[2-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]diazenyl]phenyl]diazenyl]-4-methyl-1,3-thiazol-2-amine
CID 139237894
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 8878410
N-[(4-ethoxyphenyl)methylideneamino]-4,5-dihydrobenzo[e][1,3]benzothiazol-2-amine
CID 5056700
methyl 4-methyl-2-[(2Z)-2-(pyridin-2-ylmethylidene)hydrazinyl]-1,3-thiazole-5-carboxylate
CID 42420688
5-chloro-N-[(Z)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-2-hydroxybenzamide
CID 7338820
5-chloro-N-[(Z)-(5-chloro-2,3-dimethyl-8,9-dihydro-7H-benzo[7]annulen-6-yl)methylideneamino]-8,9-dihydro-7H-benzo[7]annulene-6-carboxamide
CID 118715777
N-[(2-chlorophenyl)methylideneamino]-4,5-dimethyl-1,3-thiazol-2-amine
CID 4074619
methyl 2-[(2Z)-2-[(2,3-dichlorophenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 110536252
N-[(4-chlorophenyl)methylideneamino]-4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-amine
CID 4150283
1-[2-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-4-methyl-1,3-thiazol-5-yl]ethanone;hydrobromide
CID 2848587
ethyl 2-[2-(3,4-dihydro-2H-naphthalen-1-ylidene)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate;hydrochloride
CID 2807516

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine (CID 135665908) is N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine is COc1ccc(/N=N/c2sc(N/N=C/C3=C(Cl)c4ccccc4CC3)nc2C)cc1.
What is the InChIKey of N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is MXRYRRLEERUYRK-TUPHSRJVSA-N. The full InChI is InChI=1S/C22H20ClN5OS/c1-14-21(27-26-17-9-11-18(29-2)12-10-17)30-22(25-14)28-24-13-16-8-7-15-5-3-4-6-19(15)20(16)23/h3-6,9-13H,7-8H2,1-2H3,(H,25,28)/b24-13+,27-26+.
What are the key properties of N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine?
N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 437.96 g/mol, XLogP of 6.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 135665908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).