4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid

C17H16N4O3S2 — CID 2230893

IUPAC4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C17H16N4O3S2/c1-3-13(22)21-17-18-9(2)14(26-17)12-8-25-16(20-12)19-11-6-4-10(5-7-11)15(23)24/h4-8H,3H2,1-2H3,(H,19,20)(H,23,24)(H,18,21,22)
InChIKeyJOAXMWDTALNZFE-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.37
Rot. Bonds6

About 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid

4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid (PubChem CID 2230893) has the molecular formula C17H16N4O3S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid
PubChem CID2230893
Molecular FormulaC17H16N4O3S2
Molecular Weight388.47 g/mol
Exact Mass388.07
IUPAC Name4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid
SMILESCCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1
InChIInChI=1S/C17H16N4O3S2/c1-3-13(22)21-17-18-9(2)14(26-17)12-8-25-16(20-12)19-11-6-4-10(5-7-11)15(23)24/h4-8H,3H2,1-2H3,(H,19,20)(H,23,24)(H,18,21,22)
InChIKeyJOAXMWDTALNZFE-UHFFFAOYSA-N
XLogP4.37
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid (CID 2230893) is 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid is CCC(=O)Nc1nc(C)c(-c2csc(Nc3ccc(C(=O)O)cc3)n2)s1.
What is the InChIKey of 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid?
The InChIKey is JOAXMWDTALNZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S2/c1-3-13(22)21-17-18-9(2)14(26-17)12-8-25-16(20-12)19-11-6-4-10(5-7-11)15(23)24/h4-8H,3H2,1-2H3,(H,19,20)(H,23,24)(H,18,21,22).
What are the key properties of 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid?
4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid has a molecular weight of 388.47 g/mol, XLogP of 4.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 2230893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).