N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide

C13H11ClF3N5O2S — CID 29102641

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide
SMILESNC(N)=NC1=NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S1
InChIInChI=1S/C13H11ClF3N5O2S/c14-7-2-1-5(3-6(7)13(15,16)17)20-9(23)4-8-10(24)21-12(25-8)22-11(18)19/h1-3,8H,4H2,(H,20,23)(H4,18,19,21,22,24)/t8-/m1/s1
InChIKeyKYEFELHCELKRIO-MRVPVSSYSA-N
MW393.78 g/mol
LogP1.96
Rot. Bonds3

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 29102641) has the molecular formula C13H11ClF3N5O2S and a molecular weight of 393.78 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide
PubChem CID29102641
Molecular FormulaC13H11ClF3N5O2S
Molecular Weight393.78 g/mol
Exact Mass393.03
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide
SMILESNC(N)=NC1=NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S1
InChIInChI=1S/C13H11ClF3N5O2S/c14-7-2-1-5(3-6(7)13(15,16)17)20-9(23)4-8-10(24)21-12(25-8)22-11(18)19/h1-3,8H,4H2,(H,20,23)(H4,18,19,21,22,24)/t8-/m1/s1
InChIKeyKYEFELHCELKRIO-MRVPVSSYSA-N
XLogP1.96
TPSA122.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 51.96
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 N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide (CID 29102641) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide is NC(N)=NC1=NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)S1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide?
The InChIKey is KYEFELHCELKRIO-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H11ClF3N5O2S/c14-7-2-1-5(3-6(7)13(15,16)17)20-9(23)4-8-10(24)21-12(25-8)22-11(18)19/h1-3,8H,4H2,(H,20,23)(H4,18,19,21,22,24)/t8-/m1/s1.
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 393.78 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 29102641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).