2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid

C33H31N5O4S2 — CID 10675432

IUPAC2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Nc1nc(C(=O)Nc2nc(C(=O)O)cs2)cs1
InChIInChI=1S/C33H31N5O4S2/c39-28(37-31-35-26(21-43-31)29(40)38-32-36-27(22-44-32)30(41)42)19-11-4-12-20-34-33(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-3,5-10,13-18,21-22,34H,4,11-12,19-20H2,(H,41,42)(H,35,37,39)(H,36,38,40)
InChIKeyURXWBAHKGDFPPX-UHFFFAOYSA-N
MW625.78 g/mol
LogP6.63
Rot. Bonds14

About 2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid

2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 10675432) has the molecular formula C33H31N5O4S2 and a molecular weight of 625.78 g/mol. Its IUPAC name is 2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID10675432
Molecular FormulaC33H31N5O4S2
Molecular Weight625.78 g/mol
Exact Mass625.18
IUPAC Name2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Nc1nc(C(=O)Nc2nc(C(=O)O)cs2)cs1
InChIInChI=1S/C33H31N5O4S2/c39-28(37-31-35-26(21-43-31)29(40)38-32-36-27(22-44-32)30(41)42)19-11-4-12-20-34-33(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-3,5-10,13-18,21-22,34H,4,11-12,19-20H2,(H,41,42)(H,35,37,39)(H,36,38,40)
InChIKeyURXWBAHKGDFPPX-UHFFFAOYSA-N
XLogP6.63
TPSA133.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.78
LogP ≤ 56.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid (CID 10675432) is 2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid is O=C(CCCCCNC(c1ccccc1)(c1ccccc1)c1ccccc1)Nc1nc(C(=O)Nc2nc(C(=O)O)cs2)cs1.
What is the InChIKey of 2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is URXWBAHKGDFPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4S2/c39-28(37-31-35-26(21-43-31)29(40)38-32-36-27(22-44-32)30(41)42)19-11-4-12-20-34-33(23-13-5-1-6-14-23,24-15-7-2-8-16-24)25-17-9-3-10-18-25/h1-3,5-10,13-18,21-22,34H,4,11-12,19-20H2,(H,41,42)(H,35,37,39)(H,36,38,40).
What are the key properties of 2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid?
2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 625.78 g/mol, XLogP of 6.63, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(tritylamino)hexanoylamino]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 10675432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).