N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine

C16H10Cl2N4O2S — CID 110337726

IUPACN-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2csc(N/N=C/c3ccc(Cl)c(Cl)c3)n2)c1
InChIInChI=1S/C16H10Cl2N4O2S/c17-13-5-4-10(6-14(13)18)8-19-21-16-20-15(9-25-16)11-2-1-3-12(7-11)22(23)24/h1-9H,(H,20,21)/b19-8+
InChIKeyQCSCEHGEEMCILW-UFWORHAWSA-N
MW393.26 g/mol
LogP5.47
Rot. Bonds5

About N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine

N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine (PubChem CID 110337726) has the molecular formula C16H10Cl2N4O2S and a molecular weight of 393.26 g/mol. Its IUPAC name is N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
PubChem CID110337726
Molecular FormulaC16H10Cl2N4O2S
Molecular Weight393.26 g/mol
Exact Mass391.99
IUPAC NameN-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cccc(-c2csc(N/N=C/c3ccc(Cl)c(Cl)c3)n2)c1
InChIInChI=1S/C16H10Cl2N4O2S/c17-13-5-4-10(6-14(13)18)8-19-21-16-20-15(9-25-16)11-2-1-3-12(7-11)22(23)24/h1-9H,(H,20,21)/b19-8+
InChIKeyQCSCEHGEEMCILW-UFWORHAWSA-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

4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135786388
4-[(E)-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzoic acid
CID 110337561
4-(3-nitrophenyl)-N-[(E)-(3-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110340829
2,6-dimethoxy-4-[[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 3747137
N-[(E)-furan-2-ylmethylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110337035
4-(3-nitrophenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2787862
4-(3-nitrophenyl)-N-[(E)-(4-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110338680
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
CID 42336469
4-(3,4-dichlorophenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1,3-thiazol-2-amine
CID 135391679
N-[(3-chloro-4-fluorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577116
N-[(4-bromo-3-chlorophenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579281
N-(2-chloro-4-nitrophenyl)-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 57406324

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine (CID 110337726) is N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine is O=[N+]([O-])c1cccc(-c2csc(N/N=C/c3ccc(Cl)c(Cl)c3)n2)c1.
What is the InChIKey of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
The InChIKey is QCSCEHGEEMCILW-UFWORHAWSA-N. The full InChI is InChI=1S/C16H10Cl2N4O2S/c17-13-5-4-10(6-14(13)18)8-19-21-16-20-15(9-25-16)11-2-1-3-12(7-11)22(23)24/h1-9H,(H,20,21)/b19-8+.
What are the key properties of N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine?
N-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-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-[(E)-(3,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 110337726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).