2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

C18H19N5O3S2 — CID 67411339

IUPAC2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNc2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C18H19N5O3S2/c24-16-4-3-13(9-19-12-2-1-11-8-20-22-14(11)7-12)23(16)5-6-27-18-21-15(10-28-18)17(25)26/h1-2,7-8,10,13,19H,3-6,9H2,(H,20,22)(H,25,26)/t13-/m1/s1
InChIKeyYEKHLENVQMCPQX-CYBMUJFWSA-N
MW417.52 g/mol
LogP2.91
Rot. Bonds8

About 2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid

2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 67411339) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
PubChem CID67411339
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Name2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNc2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C18H19N5O3S2/c24-16-4-3-13(9-19-12-2-1-11-8-20-22-14(11)7-12)23(16)5-6-27-18-21-15(10-28-18)17(25)26/h1-2,7-8,10,13,19H,3-6,9H2,(H,20,22)(H,25,26)/t13-/m1/s1
InChIKeyYEKHLENVQMCPQX-CYBMUJFWSA-N
XLogP2.91
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid (CID 67411339) is 2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(SCCN2C(=O)CC[C@@H]2CNc2ccc3cn[nH]c3c2)n1.
What is the InChIKey of 2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YEKHLENVQMCPQX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c24-16-4-3-13(9-19-12-2-1-11-8-20-22-14(11)7-12)23(16)5-6-27-18-21-15(10-28-18)17(25)26/h1-2,7-8,10,13,19H,3-6,9H2,(H,20,22)(H,25,26)/t13-/m1/s1.
What are the key properties of 2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 417.52 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-2-[(1H-indazol-6-ylamino)methyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 67411339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).