4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

C24H21N3O8S2 — CID 18898716

IUPAC4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)n1
InChIInChI=1S/C24H21N3O8S2/c1-2-35-20(29)10-15-11-37-24(26-15)27-19(28)12-36-16-5-3-4-14(9-16)25-21(30)17-7-6-13(22(31)32)8-18(17)23(33)34/h3-9,11H,2,10,12H2,1H3,(H,25,30)(H,31,32)(H,33,34)(H,26,27,28)
InChIKeyBOVMOQCQJOGTNZ-UHFFFAOYSA-N
MW543.58 g/mol
LogP3.63
Rot. Bonds11

About 4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid

4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (PubChem CID 18898716) has the molecular formula C24H21N3O8S2 and a molecular weight of 543.58 g/mol. Its IUPAC name is 4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
PubChem CID18898716
Molecular FormulaC24H21N3O8S2
Molecular Weight543.58 g/mol
Exact Mass543.08
IUPAC Name4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)n1
InChIInChI=1S/C24H21N3O8S2/c1-2-35-20(29)10-15-11-37-24(26-15)27-19(28)12-36-16-5-3-4-14(9-16)25-21(30)17-7-6-13(22(31)32)8-18(17)23(33)34/h3-9,11H,2,10,12H2,1H3,(H,25,30)(H,31,32)(H,33,34)(H,26,27,28)
InChIKeyBOVMOQCQJOGTNZ-UHFFFAOYSA-N
XLogP3.63
TPSA171.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.58
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-[2-[[2-[3-[(3-methoxybenzoyl)amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18912864
ethyl 2-[2-[[2-[3-[[(Z)-2-benzamido-3-(2-methylphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19320980
ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(2-ethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19320116
ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19319828
ethyl 2-[2-[[2-[3-[[(E)-2-benzamido-3-(3-bromophenyl)prop-2-enoyl]amino]phenyl]sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19321412
4-[[3-[2-(4-carboxyanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896534
4-[[3-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896494
ethyl 2-[2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 2382096
ethyl 2-[2-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18913116
ethyl 2-[2-[[2-[3-[(4-nitrobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19298580
4-[[3-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896527
ethyl 2-[2-[[2-[3-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19299228

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid (CID 18898716) is 4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is CCOC(=O)Cc1csc(NC(=O)CSc2cccc(NC(=O)c3ccc(C(=O)O)cc3C(=O)O)c2)n1.
What is the InChIKey of 4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
The InChIKey is BOVMOQCQJOGTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O8S2/c1-2-35-20(29)10-15-11-37-24(26-15)27-19(28)12-36-16-5-3-4-14(9-16)25-21(30)17-7-6-13(22(31)32)8-18(17)23(33)34/h3-9,11H,2,10,12H2,1H3,(H,25,30)(H,31,32)(H,33,34)(H,26,27,28).
What are the key properties of 4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid?
4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid has a molecular weight of 543.58 g/mol, XLogP of 3.63, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 18898716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).