4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid

C21H24N4O3S — CID 146501187

IUPAC4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
SMILESCCN(CC)c1nc(Cn2cc(C)cc2C(=O)Nc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C21H24N4O3S/c1-4-24(5-2)21-23-17(13-29-21)12-25-11-14(3)10-18(25)19(26)22-16-8-6-15(7-9-16)20(27)28/h6-11,13H,4-5,12H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyYSXMOUMAMBJUOP-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.10
Rot. Bonds8

About 4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid

4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid (PubChem CID 146501187) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
PubChem CID146501187
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid
SMILESCCN(CC)c1nc(Cn2cc(C)cc2C(=O)Nc2ccc(C(=O)O)cc2)cs1
InChIInChI=1S/C21H24N4O3S/c1-4-24(5-2)21-23-17(13-29-21)12-25-11-14(3)10-18(25)19(26)22-16-8-6-15(7-9-16)20(27)28/h6-11,13H,4-5,12H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyYSXMOUMAMBJUOP-UHFFFAOYSA-N
XLogP4.10
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid (CID 146501187) is 4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid is CCN(CC)c1nc(Cn2cc(C)cc2C(=O)Nc2ccc(C(=O)O)cc2)cs1.
What is the InChIKey of 4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
The InChIKey is YSXMOUMAMBJUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-4-24(5-2)21-23-17(13-29-21)12-25-11-14(3)10-18(25)19(26)22-16-8-6-15(7-9-16)20(27)28/h6-11,13H,4-5,12H2,1-3H3,(H,22,26)(H,27,28).
What are the key properties of 4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid?
4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid has a molecular weight of 412.52 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[[2-(diethylamino)-1,3-thiazol-4-yl]methyl]-4-methylpyrrole-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 146501187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).