2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C24H20N2O4S — CID 170460811

IUPAC2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)sc1C(=O)O
InChIInChI=1S/C24H20N2O4S/c1-15-22(23(27)28)31-21(26-15)12-6-7-13-25-24(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20H,7,13-14H2,1H3,(H,25,29)(H,27,28)
InChIKeyDJXRHSZNPRYUCM-UHFFFAOYSA-N
MW432.50 g/mol
LogP4.43
Rot. Bonds5

About 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 170460811) has the molecular formula C24H20N2O4S and a molecular weight of 432.50 g/mol. Its IUPAC name is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID170460811
Molecular FormulaC24H20N2O4S
Molecular Weight432.50 g/mol
Exact Mass432.11
IUPAC Name2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)sc1C(=O)O
InChIInChI=1S/C24H20N2O4S/c1-15-22(23(27)28)31-21(26-15)12-6-7-13-25-24(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20H,7,13-14H2,1H3,(H,25,29)(H,27,28)
InChIKeyDJXRHSZNPRYUCM-UHFFFAOYSA-N
XLogP4.43
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-amino-4-methyl-1,3-thiazol-5-yl)but-3-ynyl]carbamate
CID 170460168
9H-fluoren-9-ylmethyl N-[4-(6-amino-4-methyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460397
9H-fluoren-9-ylmethyl N-(4-pyrimidin-2-ylbut-3-ynyl)carbamate
CID 170460133
2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)prop-1-enyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 169469614
3-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-5-methylpyridine-2-carboxylic acid
CID 170461180
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methoxybenzoic acid
CID 170461339
9H-fluoren-9-ylmethyl N-[4-(5-chlorothiophen-2-yl)but-3-ynyl]carbamate
CID 170460123
9H-fluoren-9-ylmethyl N-[4-(6-hydrazinyl-2-pyridinyl)but-3-ynyl]carbamate
CID 170460536
9H-fluoren-9-ylmethyl N-[4-(3-hydroxy-4-methylphenyl)but-3-ynyl]carbamate
CID 170460356
5-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 170461347
9H-fluoren-9-ylmethyl N-[4-[5-(hydroxymethyl)thiophen-2-yl]but-3-ynyl]carbamate
CID 170460160
9H-fluoren-9-ylmethyl N-[4-(3-fluoro-5-methylphenyl)but-3-ynyl]carbamate
CID 170460268

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 170460811) is 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(C#CCCNC(=O)OCC2c3ccccc3-c3ccccc32)sc1C(=O)O.
What is the InChIKey of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is DJXRHSZNPRYUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S/c1-15-22(23(27)28)31-21(26-15)12-6-7-13-25-24(29)30-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,20H,7,13-14H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 432.50 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 170460811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).