2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

C13H14Cl2N4OS — CID 168627027

IUPAC2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCC(C)Oc1c(Cl)cc(C=NNc2nc(N)cs2)cc1Cl
InChIInChI=1S/C13H14Cl2N4OS/c1-7(2)20-12-9(14)3-8(4-10(12)15)5-17-19-13-18-11(16)6-21-13/h3-7H,16H2,1-2H3,(H,18,19)
InChIKeyQZLKPNDGQKQJRQ-UHFFFAOYSA-N
MW345.26 g/mol
LogP4.27
Rot. Bonds5

About 2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627027) has the molecular formula C13H14Cl2N4OS and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627027
Molecular FormulaC13H14Cl2N4OS
Molecular Weight345.26 g/mol
Exact Mass344.03
IUPAC Name2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCC(C)Oc1c(Cl)cc(C=NNc2nc(N)cs2)cc1Cl
InChIInChI=1S/C13H14Cl2N4OS/c1-7(2)20-12-9(14)3-8(4-10(12)15)5-17-19-13-18-11(16)6-21-13/h3-7H,16H2,1-2H3,(H,18,19)
InChIKeyQZLKPNDGQKQJRQ-UHFFFAOYSA-N
XLogP4.27
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-(4-chlorophenyl)-N-[(Z)-(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110530316
2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627026
5-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 168625822
2-N-[[3-(methoxymethyl)-4-propan-2-yloxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626633
N-[(Z)-(3-chloro-4-propan-2-yloxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 110538141
2-N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627506
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenyl] benzoate
CID 168627500
2-N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627080
2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626909
2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626322
2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625814
2-N-[(4-butan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625847

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627027) is 2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is CC(C)Oc1c(Cl)cc(C=NNc2nc(N)cs2)cc1Cl.
What is the InChIKey of 2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is QZLKPNDGQKQJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4OS/c1-7(2)20-12-9(14)3-8(4-10(12)15)5-17-19-13-18-11(16)6-21-13/h3-7H,16H2,1-2H3,(H,18,19).
What are the key properties of 2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 345.26 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).