N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine

C19H21N3S — CID 129146480

IUPACN-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine
SMILESCc1ccc(C)c(/C=N/N(c2nc3ccccc3s2)C(C)C)c1
InChIInChI=1S/C19H21N3S/c1-13(2)22(19-21-17-7-5-6-8-18(17)23-19)20-12-16-11-14(3)9-10-15(16)4/h5-13H,1-4H3/b20-12+
InChIKeyFBWIWZYMRJJYJM-UDWIEESQSA-N
MW323.47 g/mol
LogP5.16
Rot. Bonds4

About N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine

N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine (PubChem CID 129146480) has the molecular formula C19H21N3S and a molecular weight of 323.47 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine
PubChem CID129146480
Molecular FormulaC19H21N3S
Molecular Weight323.47 g/mol
Exact Mass323.15
IUPAC NameN-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine
SMILESCc1ccc(C)c(/C=N/N(c2nc3ccccc3s2)C(C)C)c1
InChIInChI=1S/C19H21N3S/c1-13(2)22(19-21-17-7-5-6-8-18(17)23-19)20-12-16-11-14(3)9-10-15(16)4/h5-13H,1-4H3/b20-12+
InChIKeyFBWIWZYMRJJYJM-UDWIEESQSA-N
XLogP5.16
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.47
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-hexan-2-yl-1,3-benzothiazol-2-amine
CID 129146487
N-[(E)-(4-bromophenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44944018
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethylphenyl)prop-2-enenitrile
CID 3909712
N-[(E)-(4-methoxyphenyl)methylideneamino]-N-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 44944748
2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
N-benzyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-cyclohexyl-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-(cyclohexylmethyl)-N-[(E)-(2,5-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine;N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-dodecyl-1,3-benzothiazol-2-amine
CID 172956277
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 9017119
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 6071778
2-[(Z)-1-(1,3-benzothiazol-2-yl)-2-(2,5-dimethylphenyl)ethenyl]sulfanylacetic acid
CID 9035951
N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-N,2,5-trimethylbenzenesulfonamide
CID 8802278
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,5-dimethylbenzamide
CID 7577329
N-hexyl-N-[(E)-[2-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 145326326

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine (CID 129146480) is N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine is Cc1ccc(C)c(/C=N/N(c2nc3ccccc3s2)C(C)C)c1.
What is the InChIKey of N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine?
The InChIKey is FBWIWZYMRJJYJM-UDWIEESQSA-N. The full InChI is InChI=1S/C19H21N3S/c1-13(2)22(19-21-17-7-5-6-8-18(17)23-19)20-12-16-11-14(3)9-10-15(16)4/h5-13H,1-4H3/b20-12+.
What are the key properties of N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine?
N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine has a molecular weight of 323.47 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethylphenyl)methylideneamino]-N-propan-2-yl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 129146480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).