2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine

C20H19N5S2 — CID 155551614

IUPAC2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3ccc(C)s3)cc2)nc1C
InChIInChI=1S/C20H19N5S2/c1-12-4-10-17(26-12)11-7-15-5-8-16(9-6-15)19-23-13(2)18(27-19)14(3)24-25-20(21)22/h4-6,8-10H,1-3H3,(H4,21,22,25)/b24-14+
InChIKeyZPOANNKZDZKJHR-ZVHZXABRSA-N
MW393.54 g/mol
LogP3.89
Rot. Bonds3

About 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine

2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 155551614) has the molecular formula C20H19N5S2 and a molecular weight of 393.54 g/mol. Its IUPAC name is 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
PubChem CID155551614
Molecular FormulaC20H19N5S2
Molecular Weight393.54 g/mol
Exact Mass393.11
IUPAC Name2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3ccc(C)s3)cc2)nc1C
InChIInChI=1S/C20H19N5S2/c1-12-4-10-17(26-12)11-7-15-5-8-16(9-6-15)19-23-13(2)18(27-19)14(3)24-25-20(21)22/h4-6,8-10H,1-3H3,(H4,21,22,25)/b24-14+
InChIKeyZPOANNKZDZKJHR-ZVHZXABRSA-N
XLogP3.89
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 155551614) is 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3ccc(C)s3)cc2)nc1C.
What is the InChIKey of 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The InChIKey is ZPOANNKZDZKJHR-ZVHZXABRSA-N. The full InChI is InChI=1S/C20H19N5S2/c1-12-4-10-17(26-12)11-7-15-5-8-16(9-6-15)19-23-13(2)18(27-19)14(3)24-25-20(21)22/h4-6,8-10H,1-3H3,(H4,21,22,25)/b24-14+.
What are the key properties of 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 393.54 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-methyl-2-[4-[2-(5-methylthiophen-2-yl)ethynyl]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 155551614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).