4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide

C36H47Cl2N4O5S3+ — CID 54334053

About 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide

4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide (PubChem CID 54334053) has the molecular formula C36H47Cl2N4O5S3+ and a molecular weight of 782.90 g/mol. Its IUPAC name is 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide
• PubChem CID: 54334053
• Molecular Formula: C36H47Cl2N4O5S3+
• Molecular Weight: 782.90 g/mol
• Exact Mass: 781.21
• IUPAC Name: 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide
• SMILES: C=CCCC(=O)NCCNC(=O)CCC=C.CC(C)CCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(Cl)cc21
• InChI: InChI=1S/C24H26Cl2N2O3S3.C12H20N2O2/c1-15(2)8-10-27-19-12-17(25)4-6-21(19)32-23(27)14-24-28(11-9-16(3)34(29,30)31)20-13-18(26)5-7-22(20)33-24;1-3-5-7-11(15)13-9-10-14-12(16)8-6-4-2/h4-7,12-16H,8-11H2,1-3H3;3-4H,1-2,5-10H2,(H,13,15)(H,14,16)/p+1
• InChIKey: ZSEFHZJYYOHENR-UHFFFAOYSA-O
• XLogP: 8.27
• TPSA: 119.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.90
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide?

The IUPAC name of 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide (CID 54334053) is 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide.

What is the SMILES notation for 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide?

The canonical SMILES for 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide is C=CCCC(=O)NCCNC(=O)CCC=C.CC(C)CCN1C(=Cc2sc3ccc(Cl)cc3[n+]2CCC(C)S(=O)(=O)O)Sc2ccc(Cl)cc21.

What is the InChIKey of 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide?

The InChIKey is ZSEFHZJYYOHENR-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H26Cl2N2O3S3.C12H20N2O2/c1-15(2)8-10-27-19-12-17(25)4-6-21(19)32-23(27)14-24-28(11-9-16(3)34(29,30)31)20-13-18(26)5-7-22(20)33-24;1-3-5-7-11(15)13-9-10-14-12(16)8-6-4-2/h4-7,12-16H,8-11H2,1-3H3;3-4H,1-2,5-10H2,(H,13,15)(H,14,16)/p+1.

What are the key properties of 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide?

4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide has a molecular weight of 782.90 g/mol, XLogP of 8.27, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[[5-chloro-3-(3-methylbutyl)-1,3-benzothiazol-2-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]butane-2-sulfonic acid;N-[2-(pent-4-enoylamino)ethyl]pent-4-enamide is sourced from PubChem (CID 54334053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).