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

C22H20N2O6S — CID 170833930

IUPAC5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCC(O)C(O)c1scnc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H20N2O6S/c25-17(19(26)20-18(21(27)28)24-11-31-20)9-23-22(29)30-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,11,16-17,19,25-26H,9-10H2,(H,23,29)(H,27,28)
InChIKeyHUWXYGAEKYTWRG-UHFFFAOYSA-N
MW440.48 g/mol
LogP2.77
Rot. Bonds7

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

5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 170833930) has the molecular formula C22H20N2O6S and a molecular weight of 440.48 g/mol. Its IUPAC name is 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid
PubChem CID170833930
Molecular FormulaC22H20N2O6S
Molecular Weight440.48 g/mol
Exact Mass440.10
IUPAC Name5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCC(O)C(O)c1scnc1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H20N2O6S/c25-17(19(26)20-18(21(27)28)24-11-31-20)9-23-22(29)30-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,11,16-17,19,25-26H,9-10H2,(H,23,29)(H,27,28)
InChIKeyHUWXYGAEKYTWRG-UHFFFAOYSA-N
XLogP2.77
TPSA128.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylate
CID 170834607
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]thiophene-3-carboxylic acid
CID 170833760
9H-fluoren-9-ylmethyl N-[3-(2,6-dichlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170833738
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(1H-1,2,4-triazol-5-yl)propyl]carbamate
CID 170833562
9H-fluoren-9-ylmethyl N-[3-(3-butylthiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170834001
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(2-methylphenyl)propyl]carbamate
CID 170833599
9H-fluoren-9-ylmethyl N-[3-(2-formyl-1,3-thiazol-4-yl)-2,3-dihydroxypropyl]carbamate
CID 170833671
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(4-iodophenyl)propyl]carbamate
CID 170835442
9H-fluoren-9-ylmethyl N-[3-(2,6-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170833730
9H-fluoren-9-ylmethyl N-[2,3-dihydroxy-3-(3-phenylphenyl)propyl]carbamate
CID 170834973
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-2,4-dihydroxybenzoic acid
CID 170834708
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-3-methoxybenzoic acid
CID 170834777

Frequently Asked Questions

What is the IUPAC name of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid (CID 170833930) is 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid is O=C(NCC(O)C(O)c1scnc1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HUWXYGAEKYTWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6S/c25-17(19(26)20-18(21(27)28)24-11-31-20)9-23-22(29)30-10-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,11,16-17,19,25-26H,9-10H2,(H,23,29)(H,27,28).
What are the key properties of 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid?
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 440.48 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-1,2-dihydroxypropyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 170833930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).