2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C17H14N4O2S — CID 168628021

IUPAC2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2ccc(-c3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C17H14N4O2S/c18-16-9-24-17(20-16)21-19-8-11-1-3-12(4-2-11)13-5-6-14-15(7-13)23-10-22-14/h1-9H,10,18H2,(H,20,21)
InChIKeyIUDWKMWXFDBHIH-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.57
Rot. Bonds4

About 2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168628021) has the molecular formula C17H14N4O2S and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168628021
Molecular FormulaC17H14N4O2S
Molecular Weight338.39 g/mol
Exact Mass338.08
IUPAC Name2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESNc1csc(NN=Cc2ccc(-c3ccc4c(c3)OCO4)cc2)n1
InChIInChI=1S/C17H14N4O2S/c18-16-9-24-17(20-16)21-19-8-11-1-3-12(4-2-11)13-5-6-14-15(7-13)23-10-22-14/h1-9H,10,18H2,(H,20,21)
InChIKeyIUDWKMWXFDBHIH-UHFFFAOYSA-N
XLogP3.57
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-[[4-(4-chloro-3-fluorophenyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628160
2-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625820
2-N-[[4-(5-methylfuran-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628070
2-N-[(2,2-dimethyl-3,4-dihydrochromen-6-yl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628052
[4-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]phenyl]methanol
CID 168626606
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzoic acid
CID 168625512
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-fluorophenol
CID 168625668
3-[3-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]phenol
CID 168626387
2-N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627080
4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-bromophenol
CID 168625614
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine
CID 168618421
2-N-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626698

Frequently Asked Questions

What is the IUPAC name of 2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168628021) is 2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is Nc1csc(NN=Cc2ccc(-c3ccc4c(c3)OCO4)cc2)n1.
What is the InChIKey of 2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is IUDWKMWXFDBHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2S/c18-16-9-24-17(20-16)21-19-8-11-1-3-12(4-2-11)13-5-6-14-15(7-13)23-10-22-14/h1-9H,10,18H2,(H,20,21).
What are the key properties of 2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 338.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-(1,3-benzodioxol-5-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168628021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).