N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine

C14H15N3O2S — CID 168618421

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H15N3O2S/c1-10-9-20-14(16-10)17-15-8-11-3-4-12-13(7-11)19-6-2-5-18-12/h3-4,7-9H,2,5-6H2,1H3,(H,16,17)
InChIKeyXFDGRVDZBVBESY-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.06
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine (PubChem CID 168618421) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine
PubChem CID168618421
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine
SMILESCc1csc(NN=Cc2ccc3c(c2)OCCCO3)n1
InChIInChI=1S/C14H15N3O2S/c1-10-9-20-14(16-10)17-15-8-11-3-4-12-13(7-11)19-6-2-5-18-12/h3-4,7-9H,2,5-6H2,1H3,(H,16,17)
InChIKeyXFDGRVDZBVBESY-UHFFFAOYSA-N
XLogP3.06
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.06
H-Bond Donors ≤ 51
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-methyl-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylideneamino]-1,3-thiazol-2-amine
CID 168618200
4-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzene-1,2-diol
CID 4642843
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-4,6-dimethylpyrimidin-2-amine
CID 3363670
4-methyl-N-[(2-methylindazol-6-yl)methylideneamino]-1,3-thiazol-2-amine
CID 168619047
N-[(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617902
N-[(7-bromo-1,3-benzodioxol-5-yl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619527
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
2-bromo-4-[(Z)-[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenol
CID 136822257
N-[(4-fluoro-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618351
2-hydroxy-5-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]benzamide
CID 168619127
4-methyl-N-[[4-(N-phenylanilino)phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 168616897
4-methyl-N-[(E)-pyridin-4-ylmethylideneamino]-1,3-thiazol-2-amine;hydrochloride
CID 54602728

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine (CID 168618421) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine is Cc1csc(NN=Cc2ccc3c(c2)OCCCO3)n1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine?
The InChIKey is XFDGRVDZBVBESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-10-9-20-14(16-10)17-15-8-11-3-4-12-13(7-11)19-6-2-5-18-12/h3-4,7-9H,2,5-6H2,1H3,(H,16,17).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine has a molecular weight of 289.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylideneamino)-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168618421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).