(4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine

C12H11BrN2OS — CID 104947196

IUPAC(4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESN[C@H]1CC(c2cncs2)Oc2ccc(Br)cc21
InChIInChI=1S/C12H11BrN2OS/c13-7-1-2-10-8(3-7)9(14)4-11(16-10)12-5-15-6-17-12/h1-3,5-6,9,11H,4,14H2/t9-,11?/m0/s1
InChIKeyREBBGGSFQIFCOS-FTNKSUMCSA-N
MW311.20 g/mol
LogP3.43
Rot. Bonds1

About (4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine

(4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 104947196) has the molecular formula C12H11BrN2OS and a molecular weight of 311.20 g/mol. Its IUPAC name is (4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID104947196
Molecular FormulaC12H11BrN2OS
Molecular Weight311.20 g/mol
Exact Mass309.98
IUPAC Name(4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESN[C@H]1CC(c2cncs2)Oc2ccc(Br)cc21
InChIInChI=1S/C12H11BrN2OS/c13-7-1-2-10-8(3-7)9(14)4-11(16-10)12-5-15-6-17-12/h1-3,5-6,9,11H,4,14H2/t9-,11?/m0/s1
InChIKeyREBBGGSFQIFCOS-FTNKSUMCSA-N
XLogP3.43
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-6-fluoro-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104944167
(4S)-6-bromo-2-(4-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947173
(4R)-6-bromo-2-(2-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947405
7-bromo-N-methyl-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine
CID 114711573
6-bromo-2-(4-bromothiophen-3-yl)-3,4-dihydro-2H-chromen-4-amine
CID 112739916
6-bromo-2-(2-bromo-5-chlorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 114709986
7-bromo-2-thiophen-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 114709140
(4R)-6-bromo-2-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104947501
6-bromo-2-(3,5-difluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 106534741
(4R)-6-bromo-2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947434
(4R)-6-bromo-2-(4-cyclopropylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947539
(4R)-6-bromo-2-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947544

Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine (CID 104947196) is (4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine is N[C@H]1CC(c2cncs2)Oc2ccc(Br)cc21.
What is the InChIKey of (4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is REBBGGSFQIFCOS-FTNKSUMCSA-N. The full InChI is InChI=1S/C12H11BrN2OS/c13-7-1-2-10-8(3-7)9(14)4-11(16-10)12-5-15-6-17-12/h1-3,5-6,9,11H,4,14H2/t9-,11?/m0/s1.
What are the key properties of (4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine?
(4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 311.20 g/mol, XLogP of 3.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-2-(1,3-thiazol-5-yl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 104947196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).