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

C21H19N5OS — CID 155525204

IUPAC2-[(E)-1-[2-[4-[2-(2-hydroxyphenyl)ethynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3ccccc3O)cc2)nc1C
InChIInChI=1S/C21H19N5OS/c1-13-19(14(2)25-26-21(22)23)28-20(24-13)17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)27/h3-6,8-9,11-12,27H,1-2H3,(H4,22,23,26)/b25-14+
InChIKeyZJPYGBXGHNRQCZ-AFUMVMLFSA-N
MW389.48 g/mol
LogP3.22
Rot. Bonds3

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

2-[(E)-1-[2-[4-[2-(2-hydroxyphenyl)ethynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 155525204) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-[(E)-1-[2-[4-[2-(2-hydroxyphenyl)ethynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[2-[4-[2-(2-hydroxyphenyl)ethynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
PubChem CID155525204
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name2-[(E)-1-[2-[4-[2-(2-hydroxyphenyl)ethynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3ccccc3O)cc2)nc1C
InChIInChI=1S/C21H19N5OS/c1-13-19(14(2)25-26-21(22)23)28-20(24-13)17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)27/h3-6,8-9,11-12,27H,1-2H3,(H4,22,23,26)/b25-14+
InChIKeyZJPYGBXGHNRQCZ-AFUMVMLFSA-N
XLogP3.22
TPSA109.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.22
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'}, {'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-[2-[4-[2-(2-hydroxyphenyl)ethynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[2-[4-[2-(2-hydroxyphenyl)ethynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 155525204) is 2-[(E)-1-[2-[4-[2-(2-hydroxyphenyl)ethynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[2-[4-[2-(2-hydroxyphenyl)ethynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[2-[4-[2-(2-hydroxyphenyl)ethynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3ccccc3O)cc2)nc1C.
What is the InChIKey of 2-[(E)-1-[2-[4-[2-(2-hydroxyphenyl)ethynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The InChIKey is ZJPYGBXGHNRQCZ-AFUMVMLFSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-13-19(14(2)25-26-21(22)23)28-20(24-13)17-11-8-15(9-12-17)7-10-16-5-3-4-6-18(16)27/h3-6,8-9,11-12,27H,1-2H3,(H4,22,23,26)/b25-14+.
What are the key properties of 2-[(E)-1-[2-[4-[2-(2-hydroxyphenyl)ethynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine?
2-[(E)-1-[2-[4-[2-(2-hydroxyphenyl)ethynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 389.48 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[2-[4-[2-(2-hydroxyphenyl)ethynyl]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 155525204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).