(4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

C14H16N2O2S2 — CID 129369105

IUPAC(4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CC[C@@H](NCCc2nccs2)c2ccccc21
InChIInChI=1S/C14H16N2O2S2/c17-20(18)10-6-12(11-3-1-2-4-13(11)20)15-7-5-14-16-8-9-19-14/h1-4,8-9,12,15H,5-7,10H2/t12-/m1/s1
InChIKeyVAQORINXNOQNCP-GFCCVEGCSA-N
MW308.43 g/mol
LogP2.19
Rot. Bonds4

About (4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine

(4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 129369105) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name(4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID129369105
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name(4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESO=S1(=O)CC[C@@H](NCCc2nccs2)c2ccccc21
InChIInChI=1S/C14H16N2O2S2/c17-20(18)10-6-12(11-3-1-2-4-13(11)20)15-7-5-14-16-8-9-19-14/h1-4,8-9,12,15H,5-7,10H2/t12-/m1/s1
InChIKeyVAQORINXNOQNCP-GFCCVEGCSA-N
XLogP2.19
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of (4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 129369105) is (4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for (4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for (4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is O=S1(=O)CC[C@@H](NCCc2nccs2)c2ccccc21.
What is the InChIKey of (4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is VAQORINXNOQNCP-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c17-20(18)10-6-12(11-3-1-2-4-13(11)20)15-7-5-14-16-8-9-19-14/h1-4,8-9,12,15H,5-7,10H2/t12-/m1/s1.
What are the key properties of (4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine?
(4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 308.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1,1-dioxo-N-[2-(1,3-thiazol-2-yl)ethyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 129369105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).