2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide

C23H20N6O2S — CID 167101746

IUPAC2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide
SMILES[H]/N=C(\C#N)c1c(NC)cccc1-c1ccc(C(CO)NC(=O)Nc2csc(C#C)n2)cc1
InChIInChI=1S/C23H20N6O2S/c1-3-21-28-20(13-32-21)29-23(31)27-19(12-30)15-9-7-14(8-10-15)16-5-4-6-18(26-2)22(16)17(25)11-24/h1,4-10,13,19,25-26,30H,12H2,2H3,(H2,27,29,31)/b25-17+
InChIKeyFHHKFSZZVZKKJJ-KOEQRZSOSA-N
MW444.52 g/mol
LogP3.58
Rot. Bonds7

About 2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide

2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide (PubChem CID 167101746) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide.

Molecular Properties

Compound Name2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide
PubChem CID167101746
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide
SMILES[H]/N=C(\C#N)c1c(NC)cccc1-c1ccc(C(CO)NC(=O)Nc2csc(C#C)n2)cc1
InChIInChI=1S/C23H20N6O2S/c1-3-21-28-20(13-32-21)29-23(31)27-19(12-30)15-9-7-14(8-10-15)16-5-4-6-18(26-2)22(16)17(25)11-24/h1,4-10,13,19,25-26,30H,12H2,2H3,(H2,27,29,31)/b25-17+
InChIKeyFHHKFSZZVZKKJJ-KOEQRZSOSA-N
XLogP3.58
TPSA133.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide?
The IUPAC name of 2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide (CID 167101746) is 2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide.
What is the SMILES notation for 2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide?
The canonical SMILES for 2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide is [H]/N=C(\C#N)c1c(NC)cccc1-c1ccc(C(CO)NC(=O)Nc2csc(C#C)n2)cc1.
What is the InChIKey of 2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide?
The InChIKey is FHHKFSZZVZKKJJ-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-3-21-28-20(13-32-21)29-23(31)27-19(12-30)15-9-7-14(8-10-15)16-5-4-6-18(26-2)22(16)17(25)11-24/h1,4-10,13,19,25-26,30H,12H2,2H3,(H2,27,29,31)/b25-17+.
What are the key properties of 2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide?
2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide has a molecular weight of 444.52 g/mol, XLogP of 3.58, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]-2-hydroxyethyl]phenyl]-6-(methylamino)benzenecarboximidoyl cyanide is sourced from PubChem (CID 167101746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).