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

C19H26BN3O4S — CID 168618008

IUPACN-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1cc(OC)c(C=NNc2nc(C)cs2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H26BN3O4S/c1-12-11-28-17(22-12)23-21-10-14-15(8-13(24-6)9-16(14)25-7)20-26-18(2,3)19(4,5)27-20/h8-11H,1-7H3,(H,22,23)
InChIKeySMBZUXODNGUUMR-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.21
Rot. Bonds6

About 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

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 (PubChem CID 168618008) has the molecular formula C19H26BN3O4S and a molecular weight of 403.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168618008
Molecular FormulaC19H26BN3O4S
Molecular Weight403.31 g/mol
Exact Mass403.17
IUPAC NameN-[[2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1cc(OC)c(C=NNc2nc(C)cs2)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C19H26BN3O4S/c1-12-11-28-17(22-12)23-21-10-14-15(8-13(24-6)9-16(14)25-7)20-26-18(2,3)19(4,5)27-20/h8-11H,1-7H3,(H,22,23)
InChIKeySMBZUXODNGUUMR-UHFFFAOYSA-N
XLogP3.21
TPSA74.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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
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
4-methyl-N-[[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168619391
N-[(2,6-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616905
4-methyl-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170458
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168616851
[2,6-dimethoxy-4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenyl]boronic acid
CID 168619326
4-methyl-N-[(2,3,4-trimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 168616831
N-[(3-fluoro-4,5-dimethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618979
2-bromo-4,6-dimethoxybenzaldehyde;2,4-dimethoxy-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 157298277
N-[[3-(4-methoxyphenyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617631
N-[(Z)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 110536776

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)c(C=NNc2nc(C)cs2)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 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?
The InChIKey is SMBZUXODNGUUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BN3O4S/c1-12-11-28-17(22-12)23-21-10-14-15(8-13(24-6)9-16(14)25-7)20-26-18(2,3)19(4,5)27-20/h8-11H,1-7H3,(H,22,23).
What are the key properties of 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?
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 has a molecular weight of 403.31 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168618008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).