2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C11H13ClF3N3O3S — CID 86608834

IUPAC2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@H]1CCNC1)c1csc(Cl)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12ClN3OS.C2HF3O2/c10-9-13-7(5-15-9)8(14)12-4-6-1-2-11-3-6;3-2(4,5)1(6)7/h5-6,11H,1-4H2,(H,12,14);(H,6,7)/t6-;/m0./s1
InChIKeyDDXYIGHWWRJLKL-RGMNGODLSA-N
MW359.76 g/mol
LogP1.77
Rot. Bonds3

About 2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 86608834) has the molecular formula C11H13ClF3N3O3S and a molecular weight of 359.76 g/mol. Its IUPAC name is 2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID86608834
Molecular FormulaC11H13ClF3N3O3S
Molecular Weight359.76 g/mol
Exact Mass359.03
IUPAC Name2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC[C@H]1CCNC1)c1csc(Cl)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12ClN3OS.C2HF3O2/c10-9-13-7(5-15-9)8(14)12-4-6-1-2-11-3-6;3-2(4,5)1(6)7/h5-6,11H,1-4H2,(H,12,14);(H,6,7)/t6-;/m0./s1
InChIKeyDDXYIGHWWRJLKL-RGMNGODLSA-N
XLogP1.77
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.76
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 86608834) is 2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NC[C@H]1CCNC1)c1csc(Cl)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DDXYIGHWWRJLKL-RGMNGODLSA-N. The full InChI is InChI=1S/C9H12ClN3OS.C2HF3O2/c10-9-13-7(5-15-9)8(14)12-4-6-1-2-11-3-6;3-2(4,5)1(6)7/h5-6,11H,1-4H2,(H,12,14);(H,6,7)/t6-;/m0./s1.
What are the key properties of 2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?
2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 359.76 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86608834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).