[4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate

C17H11ClF3N3O2S — CID 52951660

IUPAC[4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate
SMILESO=C(/N=c1\sccn1Cc1ccc(Cl)nc1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11ClF3N3O2S/c18-14-6-1-11(9-22-14)10-24-7-8-27-15(24)23-16(25)26-13-4-2-12(3-5-13)17(19,20)21/h1-9H,10H2/b23-15-
InChIKeyCECKIFLAMIEWFZ-HAHDFKILSA-N
MW413.81 g/mol
LogP4.76
Rot. Bonds3

About [4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate

[4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate (PubChem CID 52951660) has the molecular formula C17H11ClF3N3O2S and a molecular weight of 413.81 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate
PubChem CID52951660
Molecular FormulaC17H11ClF3N3O2S
Molecular Weight413.81 g/mol
Exact Mass413.02
IUPAC Name[4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate
SMILESO=C(/N=c1\sccn1Cc1ccc(Cl)nc1)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H11ClF3N3O2S/c18-14-6-1-11(9-22-14)10-24-7-8-27-15(24)23-16(25)26-13-4-2-12(3-5-13)17(19,20)21/h1-9H,10H2/b23-15-
InChIKeyCECKIFLAMIEWFZ-HAHDFKILSA-N
XLogP4.76
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.81
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-(Trifluoromethyl)phenyl 4-(3-chloropyridin-2-yl)piperazine-1-carboxylate
CID 46879827
N-[(6-chloropyridin-3-yl)methyl]-N,2-dimethyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 88015438
tert-butyl N-[3-[2-(2-chloropyridine-4-carbonyl)imino-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]carbamate
CID 142261275
2-Chloro-5-ethylpyridine;1-methyl-4-(trifluoromethoxy)benzene
CID 144319207
2-Chloro-3-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]pyridine
CID 173075524
[4-[2-Chloro-4-(trifluoromethyl)-3-pyridinyl]phenyl] carbamate
CID 175462776
4-[4-(difluoromethoxy)phenyl]-3-prop-2-enyl-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 3637410
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide
CID 55496934
2-[(6-Chloro-3-pyridinyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598126
N-[(6-chloro-3-pyridinyl)methyl]-1-[4-(difluoromethoxy)phenyl]-N-methylmethanamine
CID 134038318
2-[[4-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 168574896
3-[2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]ethyl]-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 177668902

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate?
The IUPAC name of [4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate (CID 52951660) is [4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate?
The canonical SMILES for [4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate is O=C(/N=c1\sccn1Cc1ccc(Cl)nc1)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate?
The InChIKey is CECKIFLAMIEWFZ-HAHDFKILSA-N. The full InChI is InChI=1S/C17H11ClF3N3O2S/c18-14-6-1-11(9-22-14)10-24-7-8-27-15(24)23-16(25)26-13-4-2-12(3-5-13)17(19,20)21/h1-9H,10H2/b23-15-.
What are the key properties of [4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate?
[4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate has a molecular weight of 413.81 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl] (NZ)-N-[3-[(6-chloro-3-pyridinyl)methyl]-1,3-thiazol-2-ylidene]carbamate is sourced from PubChem (CID 52951660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).