2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine

C17H13ClF3N5O2S — CID 168627099

IUPAC2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1cccc(C=NNc2nc(N)cs2)c1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13ClF3N5O2S/c1-27-12-4-2-3-9(6-24-26-16-25-13(22)8-29-16)14(12)28-15-11(18)5-10(7-23-15)17(19,20)21/h2-8H,22H2,1H3,(H,25,26)
InChIKeyHDJOPIBBOIRQIL-UHFFFAOYSA-N
MW443.84 g/mol
LogP5.04
Rot. Bonds6

About 2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine

2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine (PubChem CID 168627099) has the molecular formula C17H13ClF3N5O2S and a molecular weight of 443.84 g/mol. Its IUPAC name is 2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine.

Molecular Properties

Compound Name2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
PubChem CID168627099
Molecular FormulaC17H13ClF3N5O2S
Molecular Weight443.84 g/mol
Exact Mass443.04
IUPAC Name2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
SMILESCOc1cccc(C=NNc2nc(N)cs2)c1Oc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C17H13ClF3N5O2S/c1-27-12-4-2-3-9(6-24-26-16-25-13(22)8-29-16)14(12)28-15-11(18)5-10(7-23-15)17(19,20)21/h2-8H,22H2,1H3,(H,25,26)
InChIKeyHDJOPIBBOIRQIL-UHFFFAOYSA-N
XLogP5.04
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.84
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]guanidine
CID 168592486
3-chloro-5-(trifluoromethyl)-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 6143287
2-N-[[2-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627205
N-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619386
N-[[3-methoxy-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168578782
2-N-[[2-(4-tert-butylphenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168627709
4-(2,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 3816457
2-N-(naphthalen-1-ylmethylideneamino)-1,3-thiazole-2,4-diamine
CID 168625528
2-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168625568
2-N-[(5-fluoronaphthalen-1-yl)methylideneamino]-1,3-thiazole-2,4-diamine
CID 168628122
N-[(2-ethoxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 74170624
2-N-[[2-(4-fluorophenoxy)phenyl]methylideneamino]-1,3-thiazole-2,4-diamine
CID 168626295

Frequently Asked Questions

What is the IUPAC name of 2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The IUPAC name of 2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine (CID 168627099) is 2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine.
What is the SMILES notation for 2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The canonical SMILES for 2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine is COc1cccc(C=NNc2nc(N)cs2)c1Oc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
The InChIKey is HDJOPIBBOIRQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N5O2S/c1-27-12-4-2-3-9(6-24-26-16-25-13(22)8-29-16)14(12)28-15-11(18)5-10(7-23-15)17(19,20)21/h2-8H,22H2,1H3,(H,25,26).
What are the key properties of 2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine?
2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine has a molecular weight of 443.84 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-3-methoxyphenyl]methylideneamino]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 168627099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).