2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C18H25BN4O4S — CID 168626735

IUPAC2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1cc(OC)c(C=NNc2nc(N)cs2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H25BN4O4S/c1-17(2)18(3,4)27-19(26-17)13-7-11(24-5)8-14(25-6)12(13)9-21-23-16-22-15(20)10-28-16/h7-10H,20H2,1-6H3,(H,22,23)
InChIKeyHWVOWVBSJJILLR-UHFFFAOYSA-N
MW404.30 g/mol
LogP2.49
Rot. Bonds6

About 2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168626735) has the molecular formula C18H25BN4O4S and a molecular weight of 404.30 g/mol. Its IUPAC name is 2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168626735
Molecular FormulaC18H25BN4O4S
Molecular Weight404.30 g/mol
Exact Mass404.17
IUPAC Name2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1cc(OC)c(C=NNc2nc(N)cs2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C18H25BN4O4S/c1-17(2)18(3,4)27-19(26-17)13-7-11(24-5)8-14(25-6)12(13)9-21-23-16-22-15(20)10-28-16/h7-10H,20H2,1-6H3,(H,22,23)
InChIKeyHWVOWVBSJJILLR-UHFFFAOYSA-N
XLogP2.49
TPSA100.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618008
ethyl 2-[2-[2-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623792
2-N-[(2,4-difluoro-6-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627415
2-N-[(4-iodo-3-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628362
2-N-[(2-chloro-6-fluoro-3-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625862
2-N-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625814
2-N-[(2,3,4,5,6-pentamethylphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626305
2-N-[(5-methoxy-2-prop-2-ynoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626917
2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 157298277
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-methoxy-6-nitrophenol
CID 168626377
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-5-methoxybenzoic acid
CID 168626449
2-N-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627564

Frequently Asked Questions

What is the IUPAC name of 2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168626735) is 2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is COc1cc(OC)c(C=NNc2nc(N)cs2)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is HWVOWVBSJJILLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN4O4S/c1-17(2)18(3,4)27-19(26-17)13-7-11(24-5)8-14(25-6)12(13)9-21-23-16-22-15(20)10-28-16/h7-10H,20H2,1-6H3,(H,22,23).
What are the key properties of 2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 404.30 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168626735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).