4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide

C25H29N3O4S2 — CID 41048227

IUPAC4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)c(C)cc3n2CCOC)cc1
InChIInChI=1S/C25H29N3O4S2/c1-6-12-27(13-7-2)34(30,31)21-10-8-20(9-11-21)24(29)26-25-28(14-15-32-5)22-16-18(3)19(4)17-23(22)33-25/h6-11,16-17H,1-2,12-15H2,3-5H3/b26-25-
InChIKeyICYPVCQFZGXMPZ-QPLCGJKRSA-N
MW499.66 g/mol
LogP4.07
Rot. Bonds10

About 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide

4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 41048227) has the molecular formula C25H29N3O4S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID41048227
Molecular FormulaC25H29N3O4S2
Molecular Weight499.66 g/mol
Exact Mass499.16
IUPAC Name4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)c(C)cc3n2CCOC)cc1
InChIInChI=1S/C25H29N3O4S2/c1-6-12-27(13-7-2)34(30,31)21-10-8-20(9-11-21)24(29)26-25-28(14-15-32-5)22-16-18(3)19(4)17-23(22)33-25/h6-11,16-17H,1-2,12-15H2,3-5H3/b26-25-
InChIKeyICYPVCQFZGXMPZ-QPLCGJKRSA-N
XLogP4.07
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[bis(prop-2-enyl)sulfamoyl]-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 40886653
4-[bis(2-methoxyethyl)sulfamoyl]-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047991
4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40951378
methyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-6-methyl-1,3-benzothiazol-3-yl]acetate
CID 5205278
ethyl 2-[2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-5,6-dimethoxy-1,3-benzothiazol-3-yl]acetate
CID 43979308
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide
CID 43979241
N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43979902
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-methylsulfonyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43985122
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40996818
4-(diethylsulfamoyl)-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047893
ethyl 2-[4-[bis(prop-2-enyl)sulfamoyl]benzoyl]imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4681528
4-[bis(2-cyanoethyl)sulfamoyl]-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43979248

Frequently Asked Questions

What is the IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide (CID 41048227) is 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(C)c(C)cc3n2CCOC)cc1.
What is the InChIKey of 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is ICYPVCQFZGXMPZ-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H29N3O4S2/c1-6-12-27(13-7-2)34(30,31)21-10-8-20(9-11-21)24(29)26-25-28(14-15-32-5)22-16-18(3)19(4)17-23(22)33-25/h6-11,16-17H,1-2,12-15H2,3-5H3/b26-25-.
What are the key properties of 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide?
4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 499.66 g/mol, XLogP of 4.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41048227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).