(7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one

C16H17ClN4OS — CID 962831

IUPAC(7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one
SMILESO=c1/c(=C\c2ccc(Cl)cc2)sc2n1NC1(CCCCC1)NN=2
InChIInChI=1S/C16H17ClN4OS/c17-12-6-4-11(5-7-12)10-13-14(22)21-15(23-13)18-19-16(20-21)8-2-1-3-9-16/h4-7,10,19-20H,1-3,8-9H2/b13-10+
InChIKeyHDHVIJKTWGZIFH-JLHYYAGUSA-N
MW348.86 g/mol
LogP1.73
Rot. Bonds1

About (7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one

(7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one (PubChem CID 962831) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is (7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one.

Molecular Properties

Compound Name(7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one
PubChem CID962831
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC Name(7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one
SMILESO=c1/c(=C\c2ccc(Cl)cc2)sc2n1NC1(CCCCC1)NN=2
InChIInChI=1S/C16H17ClN4OS/c17-12-6-4-11(5-7-12)10-13-14(22)21-15(23-13)18-19-16(20-21)8-2-1-3-9-16/h4-7,10,19-20H,1-3,8-9H2/b13-10+
InChIKeyHDHVIJKTWGZIFH-JLHYYAGUSA-N
XLogP1.73
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one?
The IUPAC name of (7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one (CID 962831) is (7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one.
What is the SMILES notation for (7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one?
The canonical SMILES for (7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one is O=c1/c(=C\c2ccc(Cl)cc2)sc2n1NC1(CCCCC1)NN=2.
What is the InChIKey of (7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one?
The InChIKey is HDHVIJKTWGZIFH-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c17-12-6-4-11(5-7-12)10-13-14(22)21-15(23-13)18-19-16(20-21)8-2-1-3-9-16/h4-7,10,19-20H,1-3,8-9H2/b13-10+.
What are the key properties of (7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one?
(7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one has a molecular weight of 348.86 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(4-chlorophenyl)methylidene]spiro[2,4-dihydro-[1,3]thiazolo[3,2-b][1,2,4,5]tetrazine-3,1'-cyclohexane]-6-one is sourced from PubChem (CID 962831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).