N'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide

C17H17N5OS — CID 143131572

IUPACN'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide
SMILESC=C/C=C\c1nc(-c2c(O)[nH]c3ccc(/C(N)=N/N)cc23)sc1C
InChIInChI=1S/C17H17N5OS/c1-3-4-5-12-9(2)24-17(21-12)14-11-8-10(15(18)22-19)6-7-13(11)20-16(14)23/h3-8,20,23H,1,19H2,2H3,(H2,18,22)/b5-4-
InChIKeyGDMKMOYFNKHETQ-PLNGDYQASA-N
MW339.42 g/mol
LogP3.08
Rot. Bonds4

About N'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide

N'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide (PubChem CID 143131572) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is N'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide.

Molecular Properties

Compound NameN'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide
PubChem CID143131572
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC NameN'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide
SMILESC=C/C=C\c1nc(-c2c(O)[nH]c3ccc(/C(N)=N/N)cc23)sc1C
InChIInChI=1S/C17H17N5OS/c1-3-4-5-12-9(2)24-17(21-12)14-11-8-10(15(18)22-19)6-7-13(11)20-16(14)23/h3-8,20,23H,1,19H2,2H3,(H2,18,22)/b5-4-
InChIKeyGDMKMOYFNKHETQ-PLNGDYQASA-N
XLogP3.08
TPSA113.31 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide?
The IUPAC name of N'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide (CID 143131572) is N'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide.
What is the SMILES notation for N'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide?
The canonical SMILES for N'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide is C=C/C=C\c1nc(-c2c(O)[nH]c3ccc(/C(N)=N/N)cc23)sc1C.
What is the InChIKey of N'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide?
The InChIKey is GDMKMOYFNKHETQ-PLNGDYQASA-N. The full InChI is InChI=1S/C17H17N5OS/c1-3-4-5-12-9(2)24-17(21-12)14-11-8-10(15(18)22-19)6-7-13(11)20-16(14)23/h3-8,20,23H,1,19H2,2H3,(H2,18,22)/b5-4-.
What are the key properties of N'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide?
N'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide has a molecular weight of 339.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-3-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1,3-thiazol-2-yl]-2-hydroxy-1H-indole-5-carboximidamide is sourced from PubChem (CID 143131572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).