2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide

C19H13ClF6N6S — CID 136620647

IUPAC2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide
SMILESC=CNc1sc(Nc2c(Cl)cccc2C(F)(F)F)nc1/C(N)=N/c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H13ClF6N6S/c1-2-28-16-14(15(27)30-9-6-7-12(29-8-9)19(24,25)26)32-17(33-16)31-13-10(18(21,22)23)4-3-5-11(13)20/h2-8,28H,1H2,(H2,27,30)(H,31,32)
InChIKeyHNFHISNCDXXTJR-UHFFFAOYSA-N
MW506.86 g/mol
LogP6.57
Rot. Bonds6

About 2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide

2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide (PubChem CID 136620647) has the molecular formula C19H13ClF6N6S and a molecular weight of 506.86 g/mol. Its IUPAC name is 2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide.

Molecular Properties

Compound Name2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide
PubChem CID136620647
Molecular FormulaC19H13ClF6N6S
Molecular Weight506.86 g/mol
Exact Mass506.05
IUPAC Name2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide
SMILESC=CNc1sc(Nc2c(Cl)cccc2C(F)(F)F)nc1/C(N)=N/c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H13ClF6N6S/c1-2-28-16-14(15(27)30-9-6-7-12(29-8-9)19(24,25)26)32-17(33-16)31-13-10(18(21,22)23)4-3-5-11(13)20/h2-8,28H,1H2,(H2,27,30)(H,31,32)
InChIKeyHNFHISNCDXXTJR-UHFFFAOYSA-N
XLogP6.57
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide?
The IUPAC name of 2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide (CID 136620647) is 2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide.
What is the SMILES notation for 2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide?
The canonical SMILES for 2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide is C=CNc1sc(Nc2c(Cl)cccc2C(F)(F)F)nc1/C(N)=N/c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide?
The InChIKey is HNFHISNCDXXTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF6N6S/c1-2-28-16-14(15(27)30-9-6-7-12(29-8-9)19(24,25)26)32-17(33-16)31-13-10(18(21,22)23)4-3-5-11(13)20/h2-8,28H,1H2,(H2,27,30)(H,31,32).
What are the key properties of 2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide?
2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide has a molecular weight of 506.86 g/mol, XLogP of 6.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(trifluoromethyl)anilino]-5-(ethenylamino)-N'-[6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazole-4-carboximidamide is sourced from PubChem (CID 136620647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).