N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

C16H10Cl2N4O2S — CID 168577401

IUPACN-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1c(Cl)cc(Cl)cc1C=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H10Cl2N4O2S/c17-12-6-11(15(22(23)24)13(18)7-12)8-19-21-16-20-14(9-25-16)10-4-2-1-3-5-10/h1-9H,(H,20,21)
InChIKeyIAZLQWKKDRTXER-UHFFFAOYSA-N
MW393.26 g/mol
LogP5.47
Rot. Bonds5

About N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine

N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 168577401) has the molecular formula C16H10Cl2N4O2S and a molecular weight of 393.26 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
PubChem CID168577401
Molecular FormulaC16H10Cl2N4O2S
Molecular Weight393.26 g/mol
Exact Mass391.99
IUPAC NameN-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1c(Cl)cc(Cl)cc1C=NNc1nc(-c2ccccc2)cs1
InChIInChI=1S/C16H10Cl2N4O2S/c17-12-6-11(15(22(23)24)13(18)7-12)8-19-21-16-20-14(9-25-16)10-4-2-1-3-5-10/h1-9H,(H,20,21)
InChIKeyIAZLQWKKDRTXER-UHFFFAOYSA-N
XLogP5.47
TPSA80.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.26
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577731
N-[(3,6-dimethoxy-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577859
N-[(4-bromo-3-chlorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579281
N-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577116
N-[(5-chloro-2-methoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578410
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110337726
N-[[2-(3,4-dichlorophenyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577753
ethyl 2-[2-[2-[(3,5-dichloro-2-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168622876
N-[(3-chloro-2-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168576673
N-[(2-chlorophenyl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 5230567
N-[(Z)-(3,5-dichloro-2,4-dimethoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 110531999
N-(naphthalen-1-ylmethylideneamino)-4-phenyl-1,3-thiazol-2-amine
CID 40562842

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine (CID 168577401) is N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is O=[N+]([O-])c1c(Cl)cc(Cl)cc1C=NNc1nc(-c2ccccc2)cs1.
What is the InChIKey of N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is IAZLQWKKDRTXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N4O2S/c17-12-6-11(15(22(23)24)13(18)7-12)8-19-21-16-20-14(9-25-16)10-4-2-1-3-5-10/h1-9H,(H,20,21).
What are the key properties of N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine?
N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 393.26 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-nitrophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168577401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).