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

C27H21ClN4O3S2 — CID 135573424

IUPAC(9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one
SMILESCOc1cc(/C=C2\C(C)=NN(c3cccc(Cl)c3)C23SCC(=O)N3c2nc3ccccc3s2)ccc1O
InChIInChI=1S/C27H21ClN4O3S2/c1-16-20(12-17-10-11-22(33)23(13-17)35-2)27(32(30-16)19-7-5-6-18(28)14-19)31(25(34)15-36-27)26-29-21-8-3-4-9-24(21)37-26/h3-14,33H,15H2,1-2H3/b20-12+
InChIKeyVJBIWTZFCORICZ-UDWIEESQSA-N
MW549.08 g/mol
LogP6.38
Rot. Bonds4

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

(9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one (PubChem CID 135573424) has the molecular formula C27H21ClN4O3S2 and a molecular weight of 549.08 g/mol. Its IUPAC name is (9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one.

Molecular Properties

Compound Name(9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one
PubChem CID135573424
Molecular FormulaC27H21ClN4O3S2
Molecular Weight549.08 g/mol
Exact Mass548.07
IUPAC Name(9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one
SMILESCOc1cc(/C=C2\C(C)=NN(c3cccc(Cl)c3)C23SCC(=O)N3c2nc3ccccc3s2)ccc1O
InChIInChI=1S/C27H21ClN4O3S2/c1-16-20(12-17-10-11-22(33)23(13-17)35-2)27(32(30-16)19-7-5-6-18(28)14-19)31(25(34)15-36-27)26-29-21-8-3-4-9-24(21)37-26/h3-14,33H,15H2,1-2H3/b20-12+
InChIKeyVJBIWTZFCORICZ-UDWIEESQSA-N
XLogP6.38
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.08
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(5Z)-1-(1,3-benzothiazol-2-yl)-3-chloro-8-(3-chlorophenyl)-6-methyl-5-(thiophen-2-ylmethylidene)-1,7,8-triazaspiro[3.4]oct-6-en-2-one
CID 5471786
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(4-hydroxy-3-methoxyphenyl)methylidene]pyrazol-3-one
CID 135641860
3-[4-(1,3-benzothiazol-2-yl)-3-oxo-8-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1-thia-4,6,7-triazaspiro[4.4]non-7-en-6-yl]benzenesulfonic acid
CID 5470725
(4E)-2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3-ethoxy-4-hydroxyphenyl)methylidene]pyrazol-3-one
CID 135641861
2-(1,3-benzothiazol-2-yl)-5-[(4-chlorophenyl)sulfanylmethyl]-4-[(3,4-dimethoxyphenyl)methylidene]pyrazol-3-one
CID 4584400
4-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methoxyphenol
CID 135576406
(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-a]benzimidazol-1-one
CID 668008
(4Z)-2-(1,3-benzothiazol-2-yl)-4-[(3-hydroxy-4-methoxyphenyl)methylidene]-5-[(4-methylphenyl)sulfanylmethyl]pyrazol-3-one
CID 6055134
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 135832962
(2Z)-6-(4-chlorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 73296806
6-(4-chlorophenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]imidazo[2,1-b][1,3]thiazol-3-one
CID 123247235

Frequently Asked Questions

What is the IUPAC name of (9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one?
The IUPAC name of (9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one (CID 135573424) is (9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one.
What is the SMILES notation for (9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one?
The canonical SMILES for (9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one is COc1cc(/C=C2\C(C)=NN(c3cccc(Cl)c3)C23SCC(=O)N3c2nc3ccccc3s2)ccc1O.
What is the InChIKey of (9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one?
The InChIKey is VJBIWTZFCORICZ-UDWIEESQSA-N. The full InChI is InChI=1S/C27H21ClN4O3S2/c1-16-20(12-17-10-11-22(33)23(13-17)35-2)27(32(30-16)19-7-5-6-18(28)14-19)31(25(34)15-36-27)26-29-21-8-3-4-9-24(21)37-26/h3-14,33H,15H2,1-2H3/b20-12+.
What are the key properties of (9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one?
(9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one has a molecular weight of 549.08 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-4-(1,3-benzothiazol-2-yl)-6-(3-chlorophenyl)-9-[(4-hydroxy-3-methoxyphenyl)methylidene]-8-methyl-1-thia-4,6,7-triazaspiro[4.4]non-7-en-3-one is sourced from PubChem (CID 135573424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).