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

C20H20Cl2N4O2S — CID 59798247

IUPAC5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
SMILESCc1cc(Oc2cc(Cl)ccc2Cl)ccc1Nc1s[nH]c(=O)c1/C(N)=N/C(C)C
InChIInChI=1S/C20H20Cl2N4O2S/c1-10(2)24-18(23)17-19(27)26-29-20(17)25-15-7-5-13(8-11(15)3)28-16-9-12(21)4-6-14(16)22/h4-10,25H,1-3H3,(H2,23,24)(H,26,27)
InChIKeyKKKNUOBSJIRWAK-UHFFFAOYSA-N
MW451.38 g/mol
LogP5.70
Rot. Bonds6

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

5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide (PubChem CID 59798247) has the molecular formula C20H20Cl2N4O2S and a molecular weight of 451.38 g/mol. Its IUPAC name is 5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide.

Molecular Properties

Compound Name5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
PubChem CID59798247
Molecular FormulaC20H20Cl2N4O2S
Molecular Weight451.38 g/mol
Exact Mass450.07
IUPAC Name5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide
SMILESCc1cc(Oc2cc(Cl)ccc2Cl)ccc1Nc1s[nH]c(=O)c1/C(N)=N/C(C)C
InChIInChI=1S/C20H20Cl2N4O2S/c1-10(2)24-18(23)17-19(27)26-29-20(17)25-15-7-5-13(8-11(15)3)28-16-9-12(21)4-6-14(16)22/h4-10,25H,1-3H3,(H2,23,24)(H,26,27)
InChIKeyKKKNUOBSJIRWAK-UHFFFAOYSA-N
XLogP5.70
TPSA92.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.38
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The IUPAC name of 5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide (CID 59798247) is 5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide.
What is the SMILES notation for 5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The canonical SMILES for 5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide is Cc1cc(Oc2cc(Cl)ccc2Cl)ccc1Nc1s[nH]c(=O)c1/C(N)=N/C(C)C.
What is the InChIKey of 5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
The InChIKey is KKKNUOBSJIRWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2S/c1-10(2)24-18(23)17-19(27)26-29-20(17)25-15-7-5-13(8-11(15)3)28-16-9-12(21)4-6-14(16)22/h4-10,25H,1-3H3,(H2,23,24)(H,26,27).
What are the key properties of 5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide?
5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide has a molecular weight of 451.38 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,5-dichlorophenoxy)-2-methylanilino]-3-oxo-N'-propan-2-yl-1,2-thiazole-4-carboximidamide is sourced from PubChem (CID 59798247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).