4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C11H15ClN2O3S2 — CID 61045053

IUPAC4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=S(=O)(c1cnc(Cl)s1)N1CCOC2CCCCC21
InChIInChI=1S/C11H15ClN2O3S2/c12-11-13-7-10(18-11)19(15,16)14-5-6-17-9-4-2-1-3-8(9)14/h7-9H,1-6H2
InChIKeyZZJIWWSCTFTBIC-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.13
Rot. Bonds2

About 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 61045053) has the molecular formula C11H15ClN2O3S2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID61045053
Molecular FormulaC11H15ClN2O3S2
Molecular Weight322.84 g/mol
Exact Mass322.02
IUPAC Name4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=S(=O)(c1cnc(Cl)s1)N1CCOC2CCCCC21
InChIInChI=1S/C11H15ClN2O3S2/c12-11-13-7-10(18-11)19(15,16)14-5-6-17-9-4-2-1-3-8(9)14/h7-9H,1-6H2
InChIKeyZZJIWWSCTFTBIC-UHFFFAOYSA-N
XLogP2.13
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 52985795
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CID 166380161
4-[(2-chloro-4-methyl-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 61045232
(4aS,8aS)-4-(5-chloro-1-methylimidazol-4-yl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 51891765
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CID 100890241
4-(2-chlorophenyl)sulfonyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 47256567
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine
CID 62152943
4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2-ethylmorpholine
CID 43562749
1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-N-methylpiperidine-2-carboxamide
CID 61046496
5-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylsulfonyl)-N-methylpyrimidin-2-amine
CID 62158231
4-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 54877045

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 61045053) is 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is O=S(=O)(c1cnc(Cl)s1)N1CCOC2CCCCC21.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is ZZJIWWSCTFTBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3S2/c12-11-13-7-10(18-11)19(15,16)14-5-6-17-9-4-2-1-3-8(9)14/h7-9H,1-6H2.
What are the key properties of 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 322.84 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 61045053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).