4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine

C12H12N2O3S — CID 116832452

IUPAC4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine
SMILESNc1nc(-c2ccc3c(c2)CCCS3(=O)=O)co1
InChIInChI=1S/C12H12N2O3S/c13-12-14-10(7-17-12)8-3-4-11-9(6-8)2-1-5-18(11,15)16/h3-4,6-7H,1-2,5H2,(H2,13,14)
InChIKeyARFJHZPZNIZWLJ-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.64
Rot. Bonds1

About 4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine

4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine (PubChem CID 116832452) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine.

Molecular Properties

Compound Name4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine
PubChem CID116832452
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine
SMILESNc1nc(-c2ccc3c(c2)CCCS3(=O)=O)co1
InChIInChI=1S/C12H12N2O3S/c13-12-14-10(7-17-12)8-3-4-11-9(6-8)2-1-5-18(11,15)16/h3-4,6-7H,1-2,5H2,(H2,13,14)
InChIKeyARFJHZPZNIZWLJ-UHFFFAOYSA-N
XLogP1.64
TPSA86.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine
CID 116832451
5-(1,1-dioxo-2,3-dihydro-1-benzothiophen-5-yl)-1H-pyrazol-3-amine
CID 117376014
4-(9H-fluoren-2-yl)-1,3-oxazol-2-amine
CID 62065372
6-[3-[(2-methylpyrazol-3-yl)methyl]-1,2,4-oxadiazol-5-yl]-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 167778407
6-tert-butyl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 58095516
2-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)acetamide
CID 116932296
1-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]cyclopropan-1-amine
CID 116932064
2-chloro-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)ethanone
CID 116917851
6-piperidin-4-yl-3,4-dihydro-2H-thiochromene 1,1-dioxide
CID 116962323
N'-[(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methyl]-N'-methylmethanediamine
CID 115225944
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-hydrazinyl-N-methylmethanamine
CID 116961806
(1-aminocyclopropyl)-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)methanol
CID 116836223

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine?
The IUPAC name of 4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine (CID 116832452) is 4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine.
What is the SMILES notation for 4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine?
The canonical SMILES for 4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine is Nc1nc(-c2ccc3c(c2)CCCS3(=O)=O)co1.
What is the InChIKey of 4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine?
The InChIKey is ARFJHZPZNIZWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-12-14-10(7-17-12)8-3-4-11-9(6-8)2-1-5-18(11,15)16/h3-4,6-7H,1-2,5H2,(H2,13,14).
What are the key properties of 4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine?
4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine has a molecular weight of 264.31 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1,3-oxazol-2-amine is sourced from PubChem (CID 116832452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).