5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide

C20H19Cl2N5O3S — CID 135967827

IUPAC5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide
SMILESN/C(=N\N1CCOCC1)c1c(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)s[nH]c1=O
InChIInChI=1S/C20H19Cl2N5O3S/c21-12-1-6-15(22)16(11-12)30-14-4-2-13(3-5-14)24-20-17(19(28)26-31-20)18(23)25-27-7-9-29-10-8-27/h1-6,11,24H,7-10H2,(H2,23,25)(H,26,28)
InChIKeyIJORGGQZMMIYIS-UHFFFAOYSA-N
MW480.38 g/mol
LogP4.23
Rot. Bonds6

About 5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide

5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide (PubChem CID 135967827) has the molecular formula C20H19Cl2N5O3S and a molecular weight of 480.38 g/mol. Its IUPAC name is 5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide
PubChem CID135967827
Molecular FormulaC20H19Cl2N5O3S
Molecular Weight480.38 g/mol
Exact Mass479.06
IUPAC Name5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide
SMILESN/C(=N\N1CCOCC1)c1c(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)s[nH]c1=O
InChIInChI=1S/C20H19Cl2N5O3S/c21-12-1-6-15(22)16(11-12)30-14-4-2-13(3-5-14)24-20-17(19(28)26-31-20)18(23)25-27-7-9-29-10-8-27/h1-6,11,24H,7-10H2,(H2,23,25)(H,26,28)
InChIKeyIJORGGQZMMIYIS-UHFFFAOYSA-N
XLogP4.23
TPSA104.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide (CID 135967827) is 5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide is N/C(=N\N1CCOCC1)c1c(Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)s[nH]c1=O.
What is the InChIKey of 5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide?
The InChIKey is IJORGGQZMMIYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O3S/c21-12-1-6-15(22)16(11-12)30-14-4-2-13(3-5-14)24-20-17(19(28)26-31-20)18(23)25-27-7-9-29-10-8-27/h1-6,11,24H,7-10H2,(H2,23,25)(H,26,28).
What are the key properties of 5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide?
5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide has a molecular weight of 480.38 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,5-dichlorophenoxy)anilino]-N'-morpholin-4-yl-3-oxo-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 135967827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).