N-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine

C21H16ClN3S2 — CID 2388288

IUPACN-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESClc1cccc(C=Nn2c(-c3cccs3)cs/c2=N\Cc2ccccc2)c1
InChIInChI=1S/C21H16ClN3S2/c22-18-9-4-8-17(12-18)14-24-25-19(20-10-5-11-26-20)15-27-21(25)23-13-16-6-2-1-3-7-16/h1-12,14-15H,13H2/b23-21-,24-14?
InChIKeyRPOULNZWFPVKGD-VPPYWVBKSA-N
MW409.97 g/mol
LogP5.91
Rot. Bonds5

About N-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine

N-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine (PubChem CID 2388288) has the molecular formula C21H16ClN3S2 and a molecular weight of 409.97 g/mol. Its IUPAC name is N-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound NameN-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
PubChem CID2388288
Molecular FormulaC21H16ClN3S2
Molecular Weight409.97 g/mol
Exact Mass409.05
IUPAC NameN-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine
SMILESClc1cccc(C=Nn2c(-c3cccs3)cs/c2=N\Cc2ccccc2)c1
InChIInChI=1S/C21H16ClN3S2/c22-18-9-4-8-17(12-18)14-24-25-19(20-10-5-11-26-20)15-27-21(25)23-13-16-6-2-1-3-7-16/h1-12,14-15H,13H2/b23-21-,24-14?
InChIKeyRPOULNZWFPVKGD-VPPYWVBKSA-N
XLogP5.91
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.97
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?
The IUPAC name of N-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine (CID 2388288) is N-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine.
What is the SMILES notation for N-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?
The canonical SMILES for N-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine is Clc1cccc(C=Nn2c(-c3cccs3)cs/c2=N\Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?
The InChIKey is RPOULNZWFPVKGD-VPPYWVBKSA-N. The full InChI is InChI=1S/C21H16ClN3S2/c22-18-9-4-8-17(12-18)14-24-25-19(20-10-5-11-26-20)15-27-21(25)23-13-16-6-2-1-3-7-16/h1-12,14-15H,13H2/b23-21-,24-14?.
What are the key properties of N-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine?
N-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine has a molecular weight of 409.97 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[(3-chlorophenyl)methylideneamino]-4-thiophen-2-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 2388288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).