4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole

C12H13N5S — CID 95549776

IUPAC4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
SMILESCc1nc([C@H](C)n2ccnc2-c2cnc[nH]2)cs1
InChIInChI=1S/C12H13N5S/c1-8(11-6-18-9(2)16-11)17-4-3-14-12(17)10-5-13-7-15-10/h3-8H,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyANKXJJBJNGAFFP-QMMMGPOBSA-N
MW259.34 g/mol
LogP2.65
Rot. Bonds3

About 4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole

4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole (PubChem CID 95549776) has the molecular formula C12H13N5S and a molecular weight of 259.34 g/mol. Its IUPAC name is 4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
PubChem CID95549776
Molecular FormulaC12H13N5S
Molecular Weight259.34 g/mol
Exact Mass259.09
IUPAC Name4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole
SMILESCc1nc([C@H](C)n2ccnc2-c2cnc[nH]2)cs1
InChIInChI=1S/C12H13N5S/c1-8(11-6-18-9(2)16-11)17-4-3-14-12(17)10-5-13-7-15-10/h3-8H,1-2H3,(H,13,15)/t8-/m0/s1
InChIKeyANKXJJBJNGAFFP-QMMMGPOBSA-N
XLogP2.65
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole (CID 95549776) is 4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole is Cc1nc([C@H](C)n2ccnc2-c2cnc[nH]2)cs1.
What is the InChIKey of 4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole?
The InChIKey is ANKXJJBJNGAFFP-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13N5S/c1-8(11-6-18-9(2)16-11)17-4-3-14-12(17)10-5-13-7-15-10/h3-8H,1-2H3,(H,13,15)/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole?
4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole has a molecular weight of 259.34 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[2-(1H-imidazol-5-yl)imidazol-1-yl]ethyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 95549776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).