N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine

C20H19N3S — CID 70682389

IUPACN-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(-c2csc(N/N=C3\CCc4cc(C)ccc43)n2)cc1
InChIInChI=1S/C20H19N3S/c1-13-3-6-15(7-4-13)19-12-24-20(21-19)23-22-18-10-8-16-11-14(2)5-9-17(16)18/h3-7,9,11-12H,8,10H2,1-2H3,(H,21,23)/b22-18+
InChIKeyYRDRTQMUWBTBRZ-RELWKKBWSA-N
MW333.46 g/mol
LogP5.19
Rot. Bonds3

About N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine

N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 70682389) has the molecular formula C20H19N3S and a molecular weight of 333.46 g/mol. Its IUPAC name is N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID70682389
Molecular FormulaC20H19N3S
Molecular Weight333.46 g/mol
Exact Mass333.13
IUPAC NameN-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(-c2csc(N/N=C3\CCc4cc(C)ccc43)n2)cc1
InChIInChI=1S/C20H19N3S/c1-13-3-6-15(7-4-13)19-12-24-20(21-19)23-22-18-10-8-16-11-14(2)5-9-17(16)18/h3-7,9,11-12H,8,10H2,1-2H3,(H,21,23)/b22-18+
InChIKeyYRDRTQMUWBTBRZ-RELWKKBWSA-N
XLogP5.19
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.46
LogP ≤ 55.19
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine (CID 70682389) is N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine is Cc1ccc(-c2csc(N/N=C3\CCc4cc(C)ccc43)n2)cc1.
What is the InChIKey of N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is YRDRTQMUWBTBRZ-RELWKKBWSA-N. The full InChI is InChI=1S/C20H19N3S/c1-13-3-6-15(7-4-13)19-12-24-20(21-19)23-22-18-10-8-16-11-14(2)5-9-17(16)18/h3-7,9,11-12H,8,10H2,1-2H3,(H,21,23)/b22-18+.
What are the key properties of N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine?
N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 333.46 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino]-4-(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 70682389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).