4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide

C25H33N3O3S2 — CID 43979716

IUPAC4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCc1cc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)n(C)c2cc1C
InChIInChI=1S/C25H33N3O3S2/c1-16(2)14-28(15-17(3)4)33(30,31)21-10-8-20(9-11-21)24(29)26-25-27(7)22-12-18(5)19(6)13-23(22)32-25/h8-13,16-17H,14-15H2,1-7H3/b26-25-
InChIKeyISMQTFMABXSDOM-QPLCGJKRSA-N
MW487.69 g/mol
LogP4.90
Rot. Bonds7

About 4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide

4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 43979716) has the molecular formula C25H33N3O3S2 and a molecular weight of 487.69 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID43979716
Molecular FormulaC25H33N3O3S2
Molecular Weight487.69 g/mol
Exact Mass487.20
IUPAC Name4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCc1cc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)n(C)c2cc1C
InChIInChI=1S/C25H33N3O3S2/c1-16(2)14-28(15-17(3)4)33(30,31)21-10-8-20(9-11-21)24(29)26-25-27(7)22-12-18(5)19(6)13-23(22)32-25/h8-13,16-17H,14-15H2,1-7H3/b26-25-
InChIKeyISMQTFMABXSDOM-QPLCGJKRSA-N
XLogP4.90
TPSA71.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.69
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[bis(2-methylpropyl)sulfamoyl]-N-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)benzamide
CID 41235613
N-(6-acetamido-3-methyl-1,3-benzothiazol-2-ylidene)-4-[bis(2-methylpropyl)sulfamoyl]benzamide
CID 2159241
ethyl 2-[2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-5,6-dimethyl-1,3-benzothiazol-3-yl]acetate
CID 43980007
4-(diethylsulfamoyl)-N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41047893
4-(diethylsulfamoyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 41235533
4-[bis(2-methylpropyl)sulfamoyl]-N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)benzamide
CID 4080202
methyl 2-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3471688
N-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149159
4-[bis(prop-2-enyl)sulfamoyl]-N-(5,6-dimethoxy-3-methyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40951378
4-[bis(2-methylpropyl)sulfamoyl]-N-(4,6-dimethyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43944013
methyl 4-[(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 40697613
ethyl 3-[6-[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 43978765

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide (CID 43979716) is 4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide is Cc1cc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N(CC(C)C)CC(C)C)cc3)n(C)c2cc1C.
What is the InChIKey of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is ISMQTFMABXSDOM-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H33N3O3S2/c1-16(2)14-28(15-17(3)4)33(30,31)21-10-8-20(9-11-21)24(29)26-25-27(7)22-12-18(5)19(6)13-23(22)32-25/h8-13,16-17H,14-15H2,1-7H3/b26-25-.
What are the key properties of 4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 487.69 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)sulfamoyl]-N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 43979716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).