4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

C23H23N3O5S2 — CID 42388147

IUPAC4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CC)OCO4)cc1
InChIInChI=1S/C23H23N3O5S2/c1-4-11-25(12-5-2)33(28,29)17-9-7-16(8-10-17)22(27)24-23-26(6-3)18-13-19-20(31-15-30-19)14-21(18)32-23/h4-5,7-10,13-14H,1-2,6,11-12,15H2,3H3/b24-23-
InChIKeyJGEVNXYKPFJAMX-VHXPQNKSSA-N
MW485.59 g/mol
LogP3.56
Rot. Bonds8

About 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide

4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (PubChem CID 42388147) has the molecular formula C23H23N3O5S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
PubChem CID42388147
Molecular FormulaC23H23N3O5S2
Molecular Weight485.59 g/mol
Exact Mass485.11
IUPAC Name4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CC)OCO4)cc1
InChIInChI=1S/C23H23N3O5S2/c1-4-11-25(12-5-2)33(28,29)17-9-7-16(8-10-17)22(27)24-23-26(6-3)18-13-19-20(31-15-30-19)14-21(18)32-23/h4-5,7-10,13-14H,1-2,6,11-12,15H2,3H3/b24-23-
InChIKeyJGEVNXYKPFJAMX-VHXPQNKSSA-N
XLogP3.56
TPSA90.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4681528
4-(azepan-1-ylsulfonyl)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 42388053
methyl 2-[6-[4-(diethylsulfamoyl)benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]acetate
CID 41006831
N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 42388170
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 43946897
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985122
4-(benzenesulfonamido)-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 121043811
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996818
4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41048227
4-[butyl(methyl)sulfamoyl]-N-(7-propyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide
CID 41135576
4-(diethylsulfamoyl)-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047893
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-propan-2-yl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997299

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide (CID 42388147) is 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide.
What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc4c(cc3n2CC)OCO4)cc1.
What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
The InChIKey is JGEVNXYKPFJAMX-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H23N3O5S2/c1-4-11-25(12-5-2)33(28,29)17-9-7-16(8-10-17)22(27)24-23-26(6-3)18-13-19-20(31-15-30-19)14-21(18)32-23/h4-5,7-10,13-14H,1-2,6,11-12,15H2,3H3/b24-23-.
What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide?
4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide has a molecular weight of 485.59 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-(7-ethyl-[1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylidene)benzamide is sourced from PubChem (CID 42388147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).