4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole

C15H16BrNS2 — CID 80639079

IUPAC4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole
SMILESCc1sc(C2CCCCS2)nc1-c1ccccc1Br
InChIInChI=1S/C15H16BrNS2/c1-10-14(11-6-2-3-7-12(11)16)17-15(19-10)13-8-4-5-9-18-13/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyGBNXIRSBQPKFCV-UHFFFAOYSA-N
MW354.34 g/mol
LogP5.84
Rot. Bonds2

About 4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole

4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole (PubChem CID 80639079) has the molecular formula C15H16BrNS2 and a molecular weight of 354.34 g/mol. Its IUPAC name is 4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole.

Molecular Properties

Compound Name4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole
PubChem CID80639079
Molecular FormulaC15H16BrNS2
Molecular Weight354.34 g/mol
Exact Mass352.99
IUPAC Name4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole
SMILESCc1sc(C2CCCCS2)nc1-c1ccccc1Br
InChIInChI=1S/C15H16BrNS2/c1-10-14(11-6-2-3-7-12(11)16)17-15(19-10)13-8-4-5-9-18-13/h2-3,6-7,13H,4-5,8-9H2,1H3
InChIKeyGBNXIRSBQPKFCV-UHFFFAOYSA-N
XLogP5.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.34
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole?
The IUPAC name of 4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole (CID 80639079) is 4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole.
What is the SMILES notation for 4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole?
The canonical SMILES for 4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole is Cc1sc(C2CCCCS2)nc1-c1ccccc1Br.
What is the InChIKey of 4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole?
The InChIKey is GBNXIRSBQPKFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS2/c1-10-14(11-6-2-3-7-12(11)16)17-15(19-10)13-8-4-5-9-18-13/h2-3,6-7,13H,4-5,8-9H2,1H3.
What are the key properties of 4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole?
4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole has a molecular weight of 354.34 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-5-methyl-2-(thian-2-yl)-1,3-thiazole is sourced from PubChem (CID 80639079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).