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

C26H19ClN4OS2 — CID 5471756

IUPAC(9Z)-4-(1,3-benzothiazol-2-yl)-9-benzylidene-6-(3-chlorophenyl)-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\c1ccccc1
InChIInChI=1S/C26H19ClN4OS2/c1-17-21(14-18-8-3-2-4-9-18)26(31(29-17)20-11-7-10-19(27)15-20)30(24(32)16-33-26)25-28-22-12-5-6-13-23(22)34-25/h2-15H,16H2,1H3/b21-14-
InChIKeyTUUCZONXHNBMPP-STZFKDTASA-N
MW503.05 g/mol
LogP6.66
Rot. Bonds3

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

(9Z)-4-(1,3-benzothiazol-2-yl)-9-benzylidene-6-(3-chlorophenyl)-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one (PubChem CID 5471756) has the molecular formula C26H19ClN4OS2 and a molecular weight of 503.05 g/mol. Its IUPAC name is (9Z)-4-(1,3-benzothiazol-2-yl)-9-benzylidene-6-(3-chlorophenyl)-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)-9-benzylidene-6-(3-chlorophenyl)-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one
PubChem CID5471756
Molecular FormulaC26H19ClN4OS2
Molecular Weight503.05 g/mol
Exact Mass502.07
IUPAC Name(9Z)-4-(1,3-benzothiazol-2-yl)-9-benzylidene-6-(3-chlorophenyl)-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\c1ccccc1
InChIInChI=1S/C26H19ClN4OS2/c1-17-21(14-18-8-3-2-4-9-18)26(31(29-17)20-11-7-10-19(27)15-20)30(24(32)16-33-26)25-28-22-12-5-6-13-23(22)34-25/h2-15H,16H2,1H3/b21-14-
InChIKeyTUUCZONXHNBMPP-STZFKDTASA-N
XLogP6.66
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.05
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9Z)-4-(1,3-benzothiazol-2-yl)-9-benzylidene-6-(3-chlorophenyl)-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)-9-benzylidene-6-(3-chlorophenyl)-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one (CID 5471756) is (9Z)-4-(1,3-benzothiazol-2-yl)-9-benzylidene-6-(3-chlorophenyl)-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)-9-benzylidene-6-(3-chlorophenyl)-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)-9-benzylidene-6-(3-chlorophenyl)-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\c1ccccc1.
What is the InChIKey of (9Z)-4-(1,3-benzothiazol-2-yl)-9-benzylidene-6-(3-chlorophenyl)-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one?
The InChIKey is TUUCZONXHNBMPP-STZFKDTASA-N. The full InChI is InChI=1S/C26H19ClN4OS2/c1-17-21(14-18-8-3-2-4-9-18)26(31(29-17)20-11-7-10-19(27)15-20)30(24(32)16-33-26)25-28-22-12-5-6-13-23(22)34-25/h2-15H,16H2,1H3/b21-14-.
What are the key properties of (9Z)-4-(1,3-benzothiazol-2-yl)-9-benzylidene-6-(3-chlorophenyl)-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one?
(9Z)-4-(1,3-benzothiazol-2-yl)-9-benzylidene-6-(3-chlorophenyl)-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one has a molecular weight of 503.05 g/mol, XLogP of 6.66, 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)-9-benzylidene-6-(3-chlorophenyl)-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one is sourced from PubChem (CID 5471756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).