4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid

C14H20N4O4S2 — CID 19806672

IUPAC4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid
SMILESCN(C)Cc1ccc(CSCCNC2=NS(=O)C(C(=O)O)=C2N)o1
InChIInChI=1S/C14H20N4O4S2/c1-18(2)7-9-3-4-10(22-9)8-23-6-5-16-13-11(15)12(14(19)20)24(21)17-13/h3-4H,5-8,15H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyTUNAFDYFXWIZMO-UHFFFAOYSA-N
MW372.47 g/mol
LogP0.49
Rot. Bonds8

About 4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid

4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid (PubChem CID 19806672) has the molecular formula C14H20N4O4S2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid
PubChem CID19806672
Molecular FormulaC14H20N4O4S2
Molecular Weight372.47 g/mol
Exact Mass372.09
IUPAC Name4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid
SMILESCN(C)Cc1ccc(CSCCNC2=NS(=O)C(C(=O)O)=C2N)o1
InChIInChI=1S/C14H20N4O4S2/c1-18(2)7-9-3-4-10(22-9)8-23-6-5-16-13-11(15)12(14(19)20)24(21)17-13/h3-4H,5-8,15H2,1-2H3,(H,16,17)(H,19,20)
InChIKeyTUNAFDYFXWIZMO-UHFFFAOYSA-N
XLogP0.49
TPSA121.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-ethyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
CID 15961201
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-octyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
CID 15959505
ethyl 4-amino-3-[2-[[3-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylate
CID 19806790
3-N,4-N-bis[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,5-oxadiazole-3,4-diamine
CID 14434275
5-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,2,4-oxadiazole-3,5-diamine
CID 13486642
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-methyl-1-oxo-2,5-dihydro-1,2,5-thiadiazole-3,4-diamine
CID 50989045
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-5-methylpyrimidin-2-amine
CID 72886323
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-4-methoxycyclobut-3-ene-1,2-dione
CID 21283053
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
CID 12831860
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-(4-methylpiperazin-1-yl)-1,2,5-thiadiazol-3-amine
CID 56990164
1-(3-chloro-4-methylphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]urea
CID 5082818
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile
CID 15005007

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid (CID 19806672) is 4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid is CN(C)Cc1ccc(CSCCNC2=NS(=O)C(C(=O)O)=C2N)o1.
What is the InChIKey of 4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid?
The InChIKey is TUNAFDYFXWIZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4S2/c1-18(2)7-9-3-4-10(22-9)8-23-6-5-16-13-11(15)12(14(19)20)24(21)17-13/h3-4H,5-8,15H2,1-2H3,(H,16,17)(H,19,20).
What are the key properties of 4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid?
4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid has a molecular weight of 372.47 g/mol, XLogP of 0.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-1-oxo-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 19806672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).