N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide

C17H12N4O2S — CID 155574901

IUPACN-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide
SMILES[H]/N=C(\c1ccoc1)c1cc(NC(=O)c2cc(C#C)sn2)ccc1N
InChIInChI=1S/C17H12N4O2S/c1-2-12-8-15(21-24-12)17(22)20-11-3-4-14(18)13(7-11)16(19)10-5-6-23-9-10/h1,3-9,19H,18H2,(H,20,22)/b19-16+
InChIKeyZBIRMMVNJBGYBQ-KNTRCKAVSA-N
MW336.38 g/mol
LogP2.97
Rot. Bonds4

About N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide

N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide (PubChem CID 155574901) has the molecular formula C17H12N4O2S and a molecular weight of 336.38 g/mol. Its IUPAC name is N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide
PubChem CID155574901
Molecular FormulaC17H12N4O2S
Molecular Weight336.38 g/mol
Exact Mass336.07
IUPAC NameN-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide
SMILES[H]/N=C(\c1ccoc1)c1cc(NC(=O)c2cc(C#C)sn2)ccc1N
InChIInChI=1S/C17H12N4O2S/c1-2-12-8-15(21-24-12)17(22)20-11-3-4-14(18)13(7-11)16(19)10-5-6-23-9-10/h1,3-9,19H,18H2,(H,20,22)/b19-16+
InChIKeyZBIRMMVNJBGYBQ-KNTRCKAVSA-N
XLogP2.97
TPSA105.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-4-chloro-5-cyanopyridine-2-carboxamide
CID 155481986
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-[1,3]thiazolo[4,5-c]pyridine-2-carboxamide
CID 155135077
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-4-cyano-2-fluorobenzamide
CID 155482453
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-3-cyano-2-methylbenzamide
CID 155481992
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-4-cyano-2-methylbenzamide
CID 155481757
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-2-methyl-1,3-benzoxazole-6-carboxamide
CID 155135058
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-methyl-1H-imidazo[4,5-b]pyridine-6-carboxamide;molecular hydrogen
CID 155698826
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyridine-6-carboxamide
CID 155134676
3-cyano-N-[3-(furan-3-carboximidoyl)-4-methylphenyl]-4-methyl-1,2-oxazole-5-carboxamide
CID 167698553
N-[4-amino-3-(1,2-oxazole-4-carboximidoyl)phenyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 155482677
3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide
CID 155134753
N-[4-amino-3-(2-methyl-1,3-oxazole-5-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridine-2-carboxamide
CID 155482169

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide?
The IUPAC name of N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide (CID 155574901) is N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide.
What is the SMILES notation for N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide?
The canonical SMILES for N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide is [H]/N=C(\c1ccoc1)c1cc(NC(=O)c2cc(C#C)sn2)ccc1N.
What is the InChIKey of N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide?
The InChIKey is ZBIRMMVNJBGYBQ-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H12N4O2S/c1-2-12-8-15(21-24-12)17(22)20-11-3-4-14(18)13(7-11)16(19)10-5-6-23-9-10/h1,3-9,19H,18H2,(H,20,22)/b19-16+.
What are the key properties of N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide?
N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide has a molecular weight of 336.38 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(furan-3-carboximidoyl)phenyl]-5-ethynyl-1,2-thiazole-3-carboxamide is sourced from PubChem (CID 155574901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).