2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

C15H19ClN4O2S — CID 168627026

IUPAC2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCCCOc1c(Cl)cc(C=NNc2nc(N)cs2)cc1OC
InChIInChI=1S/C15H19ClN4O2S/c1-3-4-5-22-14-11(16)6-10(7-12(14)21-2)8-18-20-15-19-13(17)9-23-15/h6-9H,3-5,17H2,1-2H3,(H,19,20)
InChIKeyMMCGQWKYPKSECC-UHFFFAOYSA-N
MW354.86 g/mol
LogP4.01
Rot. Bonds8

About 2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627026) has the molecular formula C15H19ClN4O2S and a molecular weight of 354.86 g/mol. Its IUPAC name is 2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627026
Molecular FormulaC15H19ClN4O2S
Molecular Weight354.86 g/mol
Exact Mass354.09
IUPAC Name2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCCCCOc1c(Cl)cc(C=NNc2nc(N)cs2)cc1OC
InChIInChI=1S/C15H19ClN4O2S/c1-3-4-5-22-14-11(16)6-10(7-12(14)21-2)8-18-20-15-19-13(17)9-23-15/h6-9H,3-5,17H2,1-2H3,(H,19,20)
InChIKeyMMCGQWKYPKSECC-UHFFFAOYSA-N
XLogP4.01
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627564
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578842
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-[(3-butoxy-4-fluorophenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626008
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
N-[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 110536776
2-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627027
N-[(Z)-(3-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-amine
CID 110530041
ethyl 2-[2-[2-[[3-chloro-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624545

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627026) is 2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is CCCCOc1c(Cl)cc(C=NNc2nc(N)cs2)cc1OC.
What is the InChIKey of 2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is MMCGQWKYPKSECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2S/c1-3-4-5-22-14-11(16)6-10(7-12(14)21-2)8-18-20-15-19-13(17)9-23-15/h6-9H,3-5,17H2,1-2H3,(H,19,20).
What are the key properties of 2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 354.86 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-butoxy-3-chloro-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).