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

C19H17N5S2 — CID 155510472

IUPAC2-[(E)-1-[4-methyl-2-[4-(2-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3cccs3)cc2)nc1C
InChIInChI=1S/C19H17N5S2/c1-12-17(13(2)23-24-19(20)21)26-18(22-12)15-8-5-14(6-9-15)7-10-16-4-3-11-25-16/h3-6,8-9,11H,1-2H3,(H4,20,21,24)/b23-13+
InChIKeyMJNNPZTYZPTCNC-YDZHTSKRSA-N
MW379.51 g/mol
LogP3.58
Rot. Bonds3

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

2-[(E)-1-[4-methyl-2-[4-(2-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 155510472) has the molecular formula C19H17N5S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is 2-[(E)-1-[4-methyl-2-[4-(2-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[4-methyl-2-[4-(2-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
PubChem CID155510472
Molecular FormulaC19H17N5S2
Molecular Weight379.51 g/mol
Exact Mass379.09
IUPAC Name2-[(E)-1-[4-methyl-2-[4-(2-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3cccs3)cc2)nc1C
InChIInChI=1S/C19H17N5S2/c1-12-17(13(2)23-24-19(20)21)26-18(22-12)15-8-5-14(6-9-15)7-10-16-4-3-11-25-16/h3-6,8-9,11H,1-2H3,(H4,20,21,24)/b23-13+
InChIKeyMJNNPZTYZPTCNC-YDZHTSKRSA-N
XLogP3.58
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.58
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-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[4-methyl-2-[4-(2-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 155510472) is 2-[(E)-1-[4-methyl-2-[4-(2-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[4-methyl-2-[4-(2-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[4-methyl-2-[4-(2-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1sc(-c2ccc(C#Cc3cccs3)cc2)nc1C.
What is the InChIKey of 2-[(E)-1-[4-methyl-2-[4-(2-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The InChIKey is MJNNPZTYZPTCNC-YDZHTSKRSA-N. The full InChI is InChI=1S/C19H17N5S2/c1-12-17(13(2)23-24-19(20)21)26-18(22-12)15-8-5-14(6-9-15)7-10-16-4-3-11-25-16/h3-6,8-9,11H,1-2H3,(H4,20,21,24)/b23-13+.
What are the key properties of 2-[(E)-1-[4-methyl-2-[4-(2-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
2-[(E)-1-[4-methyl-2-[4-(2-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 379.51 g/mol, XLogP of 3.58, 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-thiophen-2-ylethynyl)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 155510472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).