(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

C24H16Cl2N4OS2 — CID 5471786

IUPAC(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
SMILESCC1=NN(c2cccc(Cl)c2)C2(/C1=C\c1cccs1)C(Cl)C(=O)N2c1nc2ccccc2s1
InChIInChI=1S/C24H16Cl2N4OS2/c1-14-18(13-17-8-5-11-32-17)24(30(28-14)16-7-4-6-15(25)12-16)21(26)22(31)29(24)23-27-19-9-2-3-10-20(19)33-23/h2-13,21H,1H3/b18-13+
InChIKeyOWSVDHWIBGVHED-QGOAFFKASA-N
MW511.46 g/mol
LogP6.64
Rot. Bonds3

About (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

(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 (PubChem CID 5471786) has the molecular formula C24H16Cl2N4OS2 and a molecular weight of 511.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID5471786
Molecular FormulaC24H16Cl2N4OS2
Molecular Weight511.46 g/mol
Exact Mass510.01
IUPAC Name(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
SMILESCC1=NN(c2cccc(Cl)c2)C2(/C1=C\c1cccs1)C(Cl)C(=O)N2c1nc2ccccc2s1
InChIInChI=1S/C24H16Cl2N4OS2/c1-14-18(13-17-8-5-11-32-17)24(30(28-14)16-7-4-6-15(25)12-16)21(26)22(31)29(24)23-27-19-9-2-3-10-20(19)33-23/h2-13,21H,1H3/b18-13+
InChIKeyOWSVDHWIBGVHED-QGOAFFKASA-N
XLogP6.64
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=NN(c2cccc(Cl)c2)C2(/C1=C\c1cccs1)C(Cl)C(=O)N2c1nc2ccccc2s1.
What is the InChIKey of (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?
The InChIKey is OWSVDHWIBGVHED-QGOAFFKASA-N. The full InChI is InChI=1S/C24H16Cl2N4OS2/c1-14-18(13-17-8-5-11-32-17)24(30(28-14)16-7-4-6-15(25)12-16)21(26)22(31)29(24)23-27-19-9-2-3-10-20(19)33-23/h2-13,21H,1H3/b18-13+.
What are the key properties of (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?
(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 has a molecular weight of 511.46 g/mol, XLogP of 6.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 5471786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).