(3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone

C21H18BrNOS — CID 2330821

IUPAC(3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone
SMILESO=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1cccc(Br)c1
InChIInChI=1S/C21H18BrNOS/c22-17-10-6-9-16(13-17)20(24)18-11-4-5-12-23-19(14-25-21(18)23)15-7-2-1-3-8-15/h1-3,6-10,13-14H,4-5,11-12H2
InChIKeyXOBJUUNGWCAUOO-UHFFFAOYSA-N
MW412.35 g/mol
LogP6.07
Rot. Bonds3

About (3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone

(3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone (PubChem CID 2330821) has the molecular formula C21H18BrNOS and a molecular weight of 412.35 g/mol. Its IUPAC name is (3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone.

Molecular Properties

Compound Name(3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone
PubChem CID2330821
Molecular FormulaC21H18BrNOS
Molecular Weight412.35 g/mol
Exact Mass411.03
IUPAC Name(3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone
SMILESO=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1cccc(Br)c1
InChIInChI=1S/C21H18BrNOS/c22-17-10-6-9-16(13-17)20(24)18-11-4-5-12-23-19(14-25-21(18)23)15-7-2-1-3-8-15/h1-3,6-10,13-14H,4-5,11-12H2
InChIKeyXOBJUUNGWCAUOO-UHFFFAOYSA-N
XLogP6.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.35
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone?
The IUPAC name of (3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone (CID 2330821) is (3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone.
What is the SMILES notation for (3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone?
The canonical SMILES for (3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone is O=C(C1=C2SC=C(c3ccccc3)N2CCCC1)c1cccc(Br)c1.
What is the InChIKey of (3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone?
The InChIKey is XOBJUUNGWCAUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrNOS/c22-17-10-6-9-16(13-17)20(24)18-11-4-5-12-23-19(14-25-21(18)23)15-7-2-1-3-8-15/h1-3,6-10,13-14H,4-5,11-12H2.
What are the key properties of (3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone?
(3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone has a molecular weight of 412.35 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-(3-phenyl-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepin-9-yl)methanone is sourced from PubChem (CID 2330821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).