2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole

C13H20BrNS — CID 112623648

IUPAC2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole
SMILESBrc1nc2c(s1)CCCCCCCCCC2
InChIInChI=1S/C13H20BrNS/c14-13-15-11-9-7-5-3-1-2-4-6-8-10-12(11)16-13/h1-10H2
InChIKeyGNCOIJXWBKUWDF-UHFFFAOYSA-N
MW302.28 g/mol
LogP5.12
Rot. Bonds

About 2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole

2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole (PubChem CID 112623648) has the molecular formula C13H20BrNS and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole.

Molecular Properties

Compound Name2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole
PubChem CID112623648
Molecular FormulaC13H20BrNS
Molecular Weight302.28 g/mol
Exact Mass301.05
IUPAC Name2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole
SMILESBrc1nc2c(s1)CCCCCCCCCC2
InChIInChI=1S/C13H20BrNS/c14-13-15-11-9-7-5-3-1-2-4-6-8-10-12(11)16-13/h1-10H2
InChIKeyGNCOIJXWBKUWDF-UHFFFAOYSA-N
XLogP5.12
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.28
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole with MolForge

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Related Compounds

2-bromo-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
CID 112623621
4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylalumane
CID 163887641
5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-amine;hydroiodide
CID 11659373
2-(2-bromophenyl)-4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazole
CID 79831949
4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole-2-carbaldehyde
CID 63518040
2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole
CID 167624671
2-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)propan-2-amine
CID 55222989
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
CID 4311279
4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine
CID 3469612
4,5,6,7-tetrahydro-1,3-benzothiazole-2-carbonitrile
CID 83385274
N-cyclopropyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-amine
CID 63471092
15,16-dibromo-17-thiabicyclo[12.2.1]heptadeca-1(16),14-diene
CID 10525488

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole?
The IUPAC name of 2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole (CID 112623648) is 2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole.
What is the SMILES notation for 2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole?
The canonical SMILES for 2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole is Brc1nc2c(s1)CCCCCCCCCC2.
What is the InChIKey of 2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole?
The InChIKey is GNCOIJXWBKUWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNS/c14-13-15-11-9-7-5-3-1-2-4-6-8-10-12(11)16-13/h1-10H2.
What are the key properties of 2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole?
2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole has a molecular weight of 302.28 g/mol, XLogP of 5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazole is sourced from PubChem (CID 112623648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).