2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C16H12BrN5O2S2 — CID 168628078

IUPAC2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H12BrN5O2S2/c17-11-2-4-12(5-3-11)26-14-6-1-10(7-13(14)22(23)24)8-19-21-16-20-15(18)9-25-16/h1-9H,18H2,(H,20,21)
InChIKeyPSQCMVBAYLWIAY-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.99
Rot. Bonds6

About 2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168628078) has the molecular formula C16H12BrN5O2S2 and a molecular weight of 450.34 g/mol. Its IUPAC name is 2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168628078
Molecular FormulaC16H12BrN5O2S2
Molecular Weight450.34 g/mol
Exact Mass448.96
IUPAC Name2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H12BrN5O2S2/c17-11-2-4-12(5-3-11)26-14-6-1-10(7-13(14)22(23)24)8-19-21-16-20-15(18)9-25-16/h1-9H,18H2,(H,20,21)
InChIKeyPSQCMVBAYLWIAY-UHFFFAOYSA-N
XLogP4.99
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-N-[(3-fluoro-4-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625811
[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylidenehydrazine
CID 168531272
N-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-nitrophenyl]acetamide
CID 168628252
2-N-[[3-nitro-4-(trifluoromethoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628370
ethyl 2-[2-[2-[[4-(4-fluorophenyl)sulfanyl-3-nitrophenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625190
2-N-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628079
ethyl 2-[2-[2-[(3-nitro-4-phenylsulfanylphenyl)methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168625125
4-bromo-N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzamide
CID 39367805
2-N-[(3-fluoro-4-methoxy-5-nitrophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627932
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4-nitroaniline
CID 39367808
3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-nitrophenol
CID 168625605
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromophenol
CID 168625614

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168628078) is 2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine is Nc1csc(NN=Cc2ccc(Sc3ccc(Br)cc3)c([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is PSQCMVBAYLWIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrN5O2S2/c17-11-2-4-12(5-3-11)26-14-6-1-10(7-13(14)22(23)24)8-19-21-16-20-15(18)9-25-16/h1-9H,18H2,(H,20,21).
What are the key properties of 2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 450.34 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(4-bromophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168628078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).