2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine

C13H17N5OS — CID 47411200

IUPAC2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine
SMILESCCc1c(-c2csc(N=C(N)N)n2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C13H17N5OS/c1-4-8-10(7(3)19)6(2)16-11(8)9-5-20-13(17-9)18-12(14)15/h5,16H,4H2,1-3H3,(H4,14,15,17,18)
InChIKeyRMIIUQZUCWLAPV-UHFFFAOYSA-N
MW291.38 g/mol
LogP2.12
Rot. Bonds4

About 2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine

2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine (PubChem CID 47411200) has the molecular formula C13H17N5OS and a molecular weight of 291.38 g/mol. Its IUPAC name is 2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine
PubChem CID47411200
Molecular FormulaC13H17N5OS
Molecular Weight291.38 g/mol
Exact Mass291.12
IUPAC Name2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine
SMILESCCc1c(-c2csc(N=C(N)N)n2)[nH]c(C)c1C(C)=O
InChIInChI=1S/C13H17N5OS/c1-4-8-10(7(3)19)6(2)16-11(8)9-5-20-13(17-9)18-12(14)15/h5,16H,4H2,1-3H3,(H4,14,15,17,18)
InChIKeyRMIIUQZUCWLAPV-UHFFFAOYSA-N
XLogP2.12
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine?
The IUPAC name of 2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine (CID 47411200) is 2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine.
What is the SMILES notation for 2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine?
The canonical SMILES for 2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine is CCc1c(-c2csc(N=C(N)N)n2)[nH]c(C)c1C(C)=O.
What is the InChIKey of 2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine?
The InChIKey is RMIIUQZUCWLAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5OS/c1-4-8-10(7(3)19)6(2)16-11(8)9-5-20-13(17-9)18-12(14)15/h5,16H,4H2,1-3H3,(H4,14,15,17,18).
What are the key properties of 2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine?
2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine has a molecular weight of 291.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)-1,3-thiazol-2-yl]guanidine is sourced from PubChem (CID 47411200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).