[(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium

C10H12N3OS2+ — CID 7042789

IUPAC[(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium
SMILESC=C([NH3+])[C@@H](C#N)C(=O)CSc1nc(C)cs1
InChIInChI=1S/C10H11N3OS2/c1-6-4-15-10(13-6)16-5-9(14)8(3-11)7(2)12/h4,8H,2,5,12H2,1H3/p+1/t8-/m1/s1
InChIKeyXNITXPHIKWTIHR-MRVPVSSYSA-O
MW254.36 g/mol
LogP1.01
Rot. Bonds5

About [(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium

[(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium (PubChem CID 7042789) has the molecular formula C10H12N3OS2+ and a molecular weight of 254.36 g/mol. Its IUPAC name is [(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium.

Molecular Properties

Compound Name[(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium
PubChem CID7042789
Molecular FormulaC10H12N3OS2+
Molecular Weight254.36 g/mol
Exact Mass254.04
IUPAC Name[(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium
SMILESC=C([NH3+])[C@@H](C#N)C(=O)CSc1nc(C)cs1
InChIInChI=1S/C10H11N3OS2/c1-6-4-15-10(13-6)16-5-9(14)8(3-11)7(2)12/h4,8H,2,5,12H2,1H3/p+1/t8-/m1/s1
InChIKeyXNITXPHIKWTIHR-MRVPVSSYSA-O
XLogP1.01
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium?
The IUPAC name of [(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium (CID 7042789) is [(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium.
What is the SMILES notation for [(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium?
The canonical SMILES for [(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium is C=C([NH3+])[C@@H](C#N)C(=O)CSc1nc(C)cs1.
What is the InChIKey of [(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium?
The InChIKey is XNITXPHIKWTIHR-MRVPVSSYSA-O. The full InChI is InChI=1S/C10H11N3OS2/c1-6-4-15-10(13-6)16-5-9(14)8(3-11)7(2)12/h4,8H,2,5,12H2,1H3/p+1/t8-/m1/s1.
What are the key properties of [(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium?
[(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium has a molecular weight of 254.36 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-cyano-5-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-4-oxopent-1-en-2-yl]azanium is sourced from PubChem (CID 7042789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).