5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid

C16H18N2O7S2 — CID 123122766

IUPAC5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid
SMILESCc1nc(NC(=O)CS(=O)Cc2ccc(C(=O)O)o2)sc1C(=O)OC(C)C
InChIInChI=1S/C16H18N2O7S2/c1-8(2)24-15(22)13-9(3)17-16(26-13)18-12(19)7-27(23)6-10-4-5-11(25-10)14(20)21/h4-5,8H,6-7H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyYIXOHJUBANHDHB-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.20
Rot. Bonds8

About 5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid

5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid (PubChem CID 123122766) has the molecular formula C16H18N2O7S2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid
PubChem CID123122766
Molecular FormulaC16H18N2O7S2
Molecular Weight414.46 g/mol
Exact Mass414.06
IUPAC Name5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid
SMILESCc1nc(NC(=O)CS(=O)Cc2ccc(C(=O)O)o2)sc1C(=O)OC(C)C
InChIInChI=1S/C16H18N2O7S2/c1-8(2)24-15(22)13-9(3)17-16(26-13)18-12(19)7-27(23)6-10-4-5-11(25-10)14(20)21/h4-5,8H,6-7H2,1-3H3,(H,20,21)(H,17,18,19)
InChIKeyYIXOHJUBANHDHB-UHFFFAOYSA-N
XLogP2.20
TPSA135.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[[2-oxo-2-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]ethyl]sulfinylmethyl]furan-2-carboxylic acid
CID 123122733
5-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-5-oxopentanoic acid
CID 110442608
propan-2-yl 4-methyl-2-[(1-phenylcyclopropanecarbonyl)amino]-1,3-thiazole-5-carboxylate
CID 110439718
propan-2-yl 2-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108796730
5-[(2-hydrazinyl-2-oxoethyl)sulfinylmethyl]furan-2-carboxylic acid
CID 123122626
5-[[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid
CID 123122629
propan-2-yl 2-(dimethylcarbamoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 110443791
5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122768
propan-2-yl 2-[3-[butyl(methyl)amino]propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108795382
propan-2-yl 4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 110441431
propan-2-yl 2-[[4-(dimethylamino)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 110444428
benzyl 4-methyl-2-(3-methylbutanoylamino)-1,3-thiazole-5-carboxylate
CID 110442130

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid (CID 123122766) is 5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid is Cc1nc(NC(=O)CS(=O)Cc2ccc(C(=O)O)o2)sc1C(=O)OC(C)C.
What is the InChIKey of 5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is YIXOHJUBANHDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7S2/c1-8(2)24-15(22)13-9(3)17-16(26-13)18-12(19)7-27(23)6-10-4-5-11(25-10)14(20)21/h4-5,8H,6-7H2,1-3H3,(H,20,21)(H,17,18,19).
What are the key properties of 5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid?
5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 414.46 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[(4-methyl-5-propan-2-yloxycarbonyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 123122766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).