4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine

C18H16Cl2N4S — CID 23770083

IUPAC4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESCC(C)/N=c1\scc(-c2ccc(Cl)c(Cl)c2)n1N=Cc1ccncc1
InChIInChI=1S/C18H16Cl2N4S/c1-12(2)23-18-24(22-10-13-5-7-21-8-6-13)17(11-25-18)14-3-4-15(19)16(20)9-14/h3-12H,1-2H3/b22-10?,23-18-
InChIKeyIXMWJRPOCRSNAQ-DUYSQUPQSA-N
MW391.33 g/mol
LogP5.11
Rot. Bonds4

About 4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine

4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine (PubChem CID 23770083) has the molecular formula C18H16Cl2N4S and a molecular weight of 391.33 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
PubChem CID23770083
Molecular FormulaC18H16Cl2N4S
Molecular Weight391.33 g/mol
Exact Mass390.05
IUPAC Name4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
SMILESCC(C)/N=c1\scc(-c2ccc(Cl)c(Cl)c2)n1N=Cc1ccncc1
InChIInChI=1S/C18H16Cl2N4S/c1-12(2)23-18-24(22-10-13-5-7-21-8-6-13)17(11-25-18)14-3-4-15(19)16(20)9-14/h3-12H,1-2H3/b22-10?,23-18-
InChIKeyIXMWJRPOCRSNAQ-DUYSQUPQSA-N
XLogP5.11
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.33
LogP ≤ 55.11
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 4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine (CID 23770083) is 4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine is CC(C)/N=c1\scc(-c2ccc(Cl)c(Cl)c2)n1N=Cc1ccncc1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine?
The InChIKey is IXMWJRPOCRSNAQ-DUYSQUPQSA-N. The full InChI is InChI=1S/C18H16Cl2N4S/c1-12(2)23-18-24(22-10-13-5-7-21-8-6-13)17(11-25-18)14-3-4-15(19)16(20)9-14/h3-12H,1-2H3/b22-10?,23-18-.
What are the key properties of 4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine?
4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine has a molecular weight of 391.33 g/mol, XLogP of 5.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-propan-2-yl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine is sourced from PubChem (CID 23770083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).