2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide

C13H10Cl2F3N5OS — CID 24855605

IUPAC2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide
SMILESNC(N)=Nc1nc(CC(=O)Nc2c(Cl)cc(C(F)(F)F)cc2Cl)cs1
InChIInChI=1S/C13H10Cl2F3N5OS/c14-7-1-5(13(16,17)18)2-8(15)10(7)22-9(24)3-6-4-25-12(21-6)23-11(19)20/h1-2,4H,3H2,(H,22,24)(H4,19,20,21,23)
InChIKeyIFPQIPRJALSKRL-UHFFFAOYSA-N
MW412.22 g/mol
LogP3.55
Rot. Bonds4

About 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide

2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 24855605) has the molecular formula C13H10Cl2F3N5OS and a molecular weight of 412.22 g/mol. Its IUPAC name is 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID24855605
Molecular FormulaC13H10Cl2F3N5OS
Molecular Weight412.22 g/mol
Exact Mass410.99
IUPAC Name2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide
SMILESNC(N)=Nc1nc(CC(=O)Nc2c(Cl)cc(C(F)(F)F)cc2Cl)cs1
InChIInChI=1S/C13H10Cl2F3N5OS/c14-7-1-5(13(16,17)18)2-8(15)10(7)22-9(24)3-6-4-25-12(21-6)23-11(19)20/h1-2,4H,3H2,(H,22,24)(H4,19,20,21,23)
InChIKeyIFPQIPRJALSKRL-UHFFFAOYSA-N
XLogP3.55
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.22
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide (CID 24855605) is 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide is NC(N)=Nc1nc(CC(=O)Nc2c(Cl)cc(C(F)(F)F)cc2Cl)cs1.
What is the InChIKey of 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IFPQIPRJALSKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2F3N5OS/c14-7-1-5(13(16,17)18)2-8(15)10(7)22-9(24)3-6-4-25-12(21-6)23-11(19)20/h1-2,4H,3H2,(H,22,24)(H4,19,20,21,23).
What are the key properties of 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide?
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 412.22 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 24855605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).