1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone

C12H8Cl2N4OS2 — CID 79371423

IUPAC1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nsc1Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H8Cl2N4OS2/c1-4-8(5(2)19)12(20-16-4)15-9-6(13)3-7(14)10-11(9)18-21-17-10/h3,15H,1-2H3
InChIKeyIJEFLMVHUFUSLX-UHFFFAOYSA-N
MW359.26 g/mol
LogP5.43
Rot. Bonds3

About 1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone

1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone (PubChem CID 79371423) has the molecular formula C12H8Cl2N4OS2 and a molecular weight of 359.26 g/mol. Its IUPAC name is 1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone
PubChem CID79371423
Molecular FormulaC12H8Cl2N4OS2
Molecular Weight359.26 g/mol
Exact Mass357.95
IUPAC Name1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone
SMILESCC(=O)c1c(C)nsc1Nc1c(Cl)cc(Cl)c2c1N=S=N2
InChIInChI=1S/C12H8Cl2N4OS2/c1-4-8(5(2)19)12(20-16-4)15-9-6(13)3-7(14)10-11(9)18-21-17-10/h3,15H,1-2H3
InChIKeyIJEFLMVHUFUSLX-UHFFFAOYSA-N
XLogP5.43
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.26
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone?
The IUPAC name of 1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone (CID 79371423) is 1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone is CC(=O)c1c(C)nsc1Nc1c(Cl)cc(Cl)c2c1N=S=N2.
What is the InChIKey of 1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone?
The InChIKey is IJEFLMVHUFUSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N4OS2/c1-4-8(5(2)19)12(20-16-4)15-9-6(13)3-7(14)10-11(9)18-21-17-10/h3,15H,1-2H3.
What are the key properties of 1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone?
1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone has a molecular weight of 359.26 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-3-methyl-1,2-thiazol-4-yl]ethanone is sourced from PubChem (CID 79371423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).