2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

C13H15ClN4OS — CID 168626909

IUPAC2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCCOc1ccc(C=NNc2nc(N)cs2)cc1Cl
InChIInChI=1S/C13H15ClN4OS/c1-2-5-19-11-4-3-9(6-10(11)14)7-16-18-13-17-12(15)8-20-13/h3-4,6-8H,2,5,15H2,1H3,(H,17,18)
InChIKeyATOKSFDEYIJKMG-UHFFFAOYSA-N
MW310.81 g/mol
LogP3.61
Rot. Bonds6

About 2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626909) has the molecular formula C13H15ClN4OS and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626909
Molecular FormulaC13H15ClN4OS
Molecular Weight310.81 g/mol
Exact Mass310.07
IUPAC Name2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCCOc1ccc(C=NNc2nc(N)cs2)cc1Cl
InChIInChI=1S/C13H15ClN4OS/c1-2-5-19-11-4-3-9(6-10(11)14)7-16-18-13-17-12(15)8-20-13/h3-4,6-8H,2,5,15H2,1H3,(H,17,18)
InChIKeyATOKSFDEYIJKMG-UHFFFAOYSA-N
XLogP3.61
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.81
LogP ≤ 53.61
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

2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-chlorophenoxy]acetamide
CID 168627035
2-N-[[4-propoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626637
2-N-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626008
2-N-[[3-(2-ethoxyethoxy)-4-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627439
2-N-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626322
2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627026
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 40548174
N-[(E)-(3-chloro-4-propoxyphenyl)methylideneamino]-4-methylaniline
CID 110505514
2-N-[(4-decoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625760
2-N-[[3-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627055
ethyl 2-[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 168626970
[4-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-2-ethoxyphenyl] 2-methylpropanoate
CID 168625600

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626909) is 2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is CCCOc1ccc(C=NNc2nc(N)cs2)cc1Cl.
What is the InChIKey of 2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is ATOKSFDEYIJKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4OS/c1-2-5-19-11-4-3-9(6-10(11)14)7-16-18-13-17-12(15)8-20-13/h3-4,6-8H,2,5,15H2,1H3,(H,17,18).
What are the key properties of 2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 310.81 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-chloro-4-propoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).