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

C10H4Cl2N4O2S2 — CID 80571642

IUPAC2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Nc2c(Cl)cc(Cl)c3c2N=S=N3)s1
InChIInChI=1S/C10H4Cl2N4O2S2/c11-3-1-4(12)7-8(16-20-15-7)6(3)14-10-13-2-5(19-10)9(17)18/h1-2H,(H,13,14)(H,17,18)
InChIKeyVWTRAVDFXDXLSX-UHFFFAOYSA-N
MW347.21 g/mol
LogP4.62
Rot. Bonds3

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

2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid (PubChem CID 80571642) has the molecular formula C10H4Cl2N4O2S2 and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid
PubChem CID80571642
Molecular FormulaC10H4Cl2N4O2S2
Molecular Weight347.21 g/mol
Exact Mass345.92
IUPAC Name2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(Nc2c(Cl)cc(Cl)c3c2N=S=N3)s1
InChIInChI=1S/C10H4Cl2N4O2S2/c11-3-1-4(12)7-8(16-20-15-7)6(3)14-10-13-2-5(19-10)9(17)18/h1-2H,(H,13,14)(H,17,18)
InChIKeyVWTRAVDFXDXLSX-UHFFFAOYSA-N
XLogP4.62
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid (CID 80571642) is 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(Nc2c(Cl)cc(Cl)c3c2N=S=N3)s1.
What is the InChIKey of 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid?
The InChIKey is VWTRAVDFXDXLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl2N4O2S2/c11-3-1-4(12)7-8(16-20-15-7)6(3)14-10-13-2-5(19-10)9(17)18/h1-2H,(H,13,14)(H,17,18).
What are the key properties of 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid?
2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid has a molecular weight of 347.21 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-yl)amino]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80571642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).