4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine

C20H17Cl2N5S — CID 4202261

IUPAC4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESClc1ccc(-c2cs/c(=N\c3cccnc3)n2CCCn2ccnc2)cc1Cl
InChIInChI=1S/C20H17Cl2N5S/c21-17-5-4-15(11-18(17)22)19-13-28-20(25-16-3-1-6-23-12-16)27(19)9-2-8-26-10-7-24-14-26/h1,3-7,10-14H,2,8-9H2/b25-20-
InChIKeyLIJFTMQMIGHAKU-QQTULTPQSA-N
MW430.36 g/mol
LogP5.44
Rot. Bonds6

About 4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine

4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine (PubChem CID 4202261) has the molecular formula C20H17Cl2N5S and a molecular weight of 430.36 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
PubChem CID4202261
Molecular FormulaC20H17Cl2N5S
Molecular Weight430.36 g/mol
Exact Mass429.06
IUPAC Name4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
SMILESClc1ccc(-c2cs/c(=N\c3cccnc3)n2CCCn2ccnc2)cc1Cl
InChIInChI=1S/C20H17Cl2N5S/c21-17-5-4-15(11-18(17)22)19-13-28-20(25-16-3-1-6-23-12-16)27(19)9-2-8-26-10-7-24-14-26/h1,3-7,10-14H,2,8-9H2/b25-20-
InChIKeyLIJFTMQMIGHAKU-QQTULTPQSA-N
XLogP5.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.36
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The IUPAC name of 4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine (CID 4202261) is 4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine is Clc1ccc(-c2cs/c(=N\c3cccnc3)n2CCCn2ccnc2)cc1Cl.
What is the InChIKey of 4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
The InChIKey is LIJFTMQMIGHAKU-QQTULTPQSA-N. The full InChI is InChI=1S/C20H17Cl2N5S/c21-17-5-4-15(11-18(17)22)19-13-28-20(25-16-3-1-6-23-12-16)27(19)9-2-8-26-10-7-24-14-26/h1,3-7,10-14H,2,8-9H2/b25-20-.
What are the key properties of 4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine?
4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine has a molecular weight of 430.36 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-3-(3-imidazol-1-ylpropyl)-N-pyridin-3-yl-1,3-thiazol-2-imine is sourced from PubChem (CID 4202261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).