(9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one

C26H18Cl2N4OS2 — CID 5471761

IUPAC(9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one
SMILESCC1=NN(c2cccc(Cl)c2)C2(SCC(=O)N2c2nc3ccccc3s2)/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C26H18Cl2N4OS2/c1-16-21(13-17-9-11-18(27)12-10-17)26(32(30-16)20-6-4-5-19(28)14-20)31(24(33)15-34-26)25-29-22-7-2-3-8-23(22)35-25/h2-14H,15H2,1H3/b21-13-
InChIKeyMYXDWVYLDKVBPZ-BKUYFWCQSA-N
MW537.50 g/mol
LogP7.32
Rot. Bonds3

About (9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one

(9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one (PubChem CID 5471761) has the molecular formula C26H18Cl2N4OS2 and a molecular weight of 537.50 g/mol. Its IUPAC name is (9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one.

Molecular Properties

Compound Name(9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one
PubChem CID5471761
Molecular FormulaC26H18Cl2N4OS2
Molecular Weight537.50 g/mol
Exact Mass536.03
IUPAC Name(9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one
SMILESCC1=NN(c2cccc(Cl)c2)C2(SCC(=O)N2c2nc3ccccc3s2)/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C26H18Cl2N4OS2/c1-16-21(13-17-9-11-18(27)12-10-17)26(32(30-16)20-6-4-5-19(28)14-20)31(24(33)15-34-26)25-29-22-7-2-3-8-23(22)35-25/h2-14H,15H2,1H3/b21-13-
InChIKeyMYXDWVYLDKVBPZ-BKUYFWCQSA-N
XLogP7.32
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one?
The IUPAC name of (9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one (CID 5471761) is (9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one.
What is the SMILES notation for (9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one?
The canonical SMILES for (9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one is CC1=NN(c2cccc(Cl)c2)C2(SCC(=O)N2c2nc3ccccc3s2)/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one?
The InChIKey is MYXDWVYLDKVBPZ-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H18Cl2N4OS2/c1-16-21(13-17-9-11-18(27)12-10-17)26(32(30-16)20-6-4-5-19(28)14-20)31(24(33)15-34-26)25-29-22-7-2-3-8-23(22)35-25/h2-14H,15H2,1H3/b21-13-.
What are the key properties of (9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one?
(9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one has a molecular weight of 537.50 g/mol, XLogP of 7.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-chlorophenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one is sourced from PubChem (CID 5471761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).