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

C21H30N6OS2 — CID 155532618

IUPAC2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(OCCCCCN3CCSC3)cc2)nc1C
InChIInChI=1S/C21H30N6OS2/c1-15-19(16(2)25-26-21(22)23)30-20(24-15)17-6-8-18(9-7-17)28-12-5-3-4-10-27-11-13-29-14-27/h6-9H,3-5,10-14H2,1-2H3,(H4,22,23,26)/b25-16+
InChIKeyDZZGPFBKWRWSES-PCLIKHOPSA-N
MW446.65 g/mol
LogP3.67
Rot. Bonds10

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

2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine (PubChem CID 155532618) has the molecular formula C21H30N6OS2 and a molecular weight of 446.65 g/mol. Its IUPAC name is 2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
PubChem CID155532618
Molecular FormulaC21H30N6OS2
Molecular Weight446.65 g/mol
Exact Mass446.19
IUPAC Name2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
SMILESC/C(=N\N=C(N)N)c1sc(-c2ccc(OCCCCCN3CCSC3)cc2)nc1C
InChIInChI=1S/C21H30N6OS2/c1-15-19(16(2)25-26-21(22)23)30-20(24-15)17-6-8-18(9-7-17)28-12-5-3-4-10-27-11-13-29-14-27/h6-9H,3-5,10-14H2,1-2H3,(H4,22,23,26)/b25-16+
InChIKeyDZZGPFBKWRWSES-PCLIKHOPSA-N
XLogP3.67
TPSA102.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-1-[4-methyl-2-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 155556741
2-[(E)-1-[2-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)butoxy]phenyl]-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 155521973
2-[1-[2-(3-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 171396657
2-[(E)-1-[2-(4-imidazol-1-ylphenyl)-4-methyl-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 155549560
4-methyl-2-(4-propoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 4980405
[2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
CID 59457474
2-[1-[4-methyl-2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]ethylideneamino]guanidine
CID 140639559
2-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 20988096
[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 78860001
2-[4-[3-(dimethylazaniumyl)propoxy]phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 42261961
2-(4-methoxyphenyl)-4-methyl-N-(3-piperidin-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 30540770
2-(4-ethoxyphenyl)-4-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 68629951

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The IUPAC name of 2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine (CID 155532618) is 2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The canonical SMILES for 2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine is C/C(=N\N=C(N)N)c1sc(-c2ccc(OCCCCCN3CCSC3)cc2)nc1C.
What is the InChIKey of 2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
The InChIKey is DZZGPFBKWRWSES-PCLIKHOPSA-N. The full InChI is InChI=1S/C21H30N6OS2/c1-15-19(16(2)25-26-21(22)23)30-20(24-15)17-6-8-18(9-7-17)28-12-5-3-4-10-27-11-13-29-14-27/h6-9H,3-5,10-14H2,1-2H3,(H4,22,23,26)/b25-16+.
What are the key properties of 2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine?
2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine has a molecular weight of 446.65 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-[4-methyl-2-[4-[5-(1,3-thiazolidin-3-yl)pentoxy]phenyl]-1,3-thiazol-5-yl]ethylideneamino]guanidine is sourced from PubChem (CID 155532618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).