4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine

C17H11Cl2F2N3OS — CID 2311169

IUPAC4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESFC(F)Oc1ccccc1C=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C17H11Cl2F2N3OS/c18-12-6-5-10(7-13(12)19)14-9-26-17(23-14)24-22-8-11-3-1-2-4-15(11)25-16(20)21/h1-9,16H,(H,23,24)
InChIKeyXAVOWAAAXWDXPH-UHFFFAOYSA-N
MW414.26 g/mol
LogP6.16
Rot. Bonds6

About 4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine

4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine (PubChem CID 2311169) has the molecular formula C17H11Cl2F2N3OS and a molecular weight of 414.26 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine
PubChem CID2311169
Molecular FormulaC17H11Cl2F2N3OS
Molecular Weight414.26 g/mol
Exact Mass413.00
IUPAC Name4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine
SMILESFC(F)Oc1ccccc1C=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C17H11Cl2F2N3OS/c18-12-6-5-10(7-13(12)19)14-9-26-17(23-14)24-22-8-11-3-1-2-4-15(11)25-16(20)21/h1-9,16H,(H,23,24)
InChIKeyXAVOWAAAXWDXPH-UHFFFAOYSA-N
XLogP6.16
TPSA46.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.26
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(E)-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]phenol
CID 135685310
N-[[2-(3,4-dichlorophenyl)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577753
N-[(2-chlorophenyl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 5230567
4-(4-chlorophenyl)-N-[(2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 2845165
N-[[2-(difluoromethoxy)-5-nitrophenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577731
4-(3,4-dichlorophenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1,3-thiazol-2-amine
CID 135391679
N-[[3,4-bis(difluoromethoxy)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578057
4-(4-chlorophenyl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-1,3-thiazol-2-amine
CID 73385550
N-[[2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168579175
4-(3-methoxyphenyl)-N-[(Z)-(2-methoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 110536568
N-[[5-chloro-2-(difluoromethoxy)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619154
4-(4-fluorophenyl)-N-[(Z)-(2-fluorophenyl)methylideneamino]-1,3-thiazol-2-amine
CID 6107922

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The IUPAC name of 4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine (CID 2311169) is 4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The canonical SMILES for 4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine is FC(F)Oc1ccccc1C=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine?
The InChIKey is XAVOWAAAXWDXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2F2N3OS/c18-12-6-5-10(7-13(12)19)14-9-26-17(23-14)24-22-8-11-3-1-2-4-15(11)25-16(20)21/h1-9,16H,(H,23,24).
What are the key properties of 4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine?
4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine has a molecular weight of 414.26 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-N-[[2-(difluoromethoxy)phenyl]methylideneamino]-1,3-thiazol-2-amine is sourced from PubChem (CID 2311169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).