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

C27H22ClN5OS — CID 135665909

IUPACN-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1ccc(/N=N/c2sc(N/N=C/C3=C(Cl)c4ccccc4CC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C27H22ClN5OS/c1-34-22-15-13-21(14-16-22)31-32-26-25(19-8-3-2-4-9-19)30-27(35-26)33-29-17-20-12-11-18-7-5-6-10-23(18)24(20)28/h2-10,13-17H,11-12H2,1H3,(H,30,33)/b29-17+,32-31+
InChIKeyHYYWLWCFEDJPPJ-UBFCNGSSSA-N
MW500.03 g/mol
LogP8.23
Rot. Bonds7

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

N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 135665909) has the molecular formula C27H22ClN5OS and a molecular weight of 500.03 g/mol. Its IUPAC name is N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-amine
PubChem CID135665909
Molecular FormulaC27H22ClN5OS
Molecular Weight500.03 g/mol
Exact Mass499.12
IUPAC NameN-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-amine
SMILESCOc1ccc(/N=N/c2sc(N/N=C/C3=C(Cl)c4ccccc4CC3)nc2-c2ccccc2)cc1
InChIInChI=1S/C27H22ClN5OS/c1-34-22-15-13-21(14-16-22)31-32-26-25(19-8-3-2-4-9-19)30-27(35-26)33-29-17-20-12-11-18-7-5-6-10-23(18)24(20)28/h2-10,13-17H,11-12H2,1H3,(H,30,33)/b29-17+,32-31+
InChIKeyHYYWLWCFEDJPPJ-UBFCNGSSSA-N
XLogP8.23
TPSA71.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.03
LogP ≤ 58.23
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-amine (CID 135665909) is N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-phenyl-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-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-amine is COc1ccc(/N=N/c2sc(N/N=C/C3=C(Cl)c4ccccc4CC3)nc2-c2ccccc2)cc1.
What is the InChIKey of N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is HYYWLWCFEDJPPJ-UBFCNGSSSA-N. The full InChI is InChI=1S/C27H22ClN5OS/c1-34-22-15-13-21(14-16-22)31-32-26-25(19-8-3-2-4-9-19)30-27(35-26)33-29-17-20-12-11-18-7-5-6-10-23(18)24(20)28/h2-10,13-17H,11-12H2,1H3,(H,30,33)/b29-17+,32-31+.
What are the key properties of N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-amine?
N-[(E)-(1-chloro-3,4-dihydronaphthalen-2-yl)methylideneamino]-5-[(4-methoxyphenyl)diazenyl]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 500.03 g/mol, XLogP of 8.23, 7 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-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 135665909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).