N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide

C26H34ClN3O4S2 — CID 43938893

IUPACN-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc(Cl)c(C)c3n2CCOC)cc1
InChIInChI=1S/C26H34ClN3O4S2/c1-5-7-15-29(16-8-6-2)36(32,33)21-11-9-20(10-12-21)25(31)28-26-30(17-18-34-4)24-19(3)22(27)13-14-23(24)35-26/h9-14H,5-8,15-18H2,1-4H3/b28-26-
InChIKeyZXIBSICXXZNVBE-SGEDCAFJSA-N
MW552.16 g/mol
LogP5.64
Rot. Bonds12

About N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide

N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide (PubChem CID 43938893) has the molecular formula C26H34ClN3O4S2 and a molecular weight of 552.16 g/mol. Its IUPAC name is N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide
PubChem CID43938893
Molecular FormulaC26H34ClN3O4S2
Molecular Weight552.16 g/mol
Exact Mass551.17
IUPAC NameN-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide
SMILESCCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc(Cl)c(C)c3n2CCOC)cc1
InChIInChI=1S/C26H34ClN3O4S2/c1-5-7-15-29(16-8-6-2)36(32,33)21-11-9-20(10-12-21)25(31)28-26-30(17-18-34-4)24-19(3)22(27)13-14-23(24)35-26/h9-14H,5-8,15-18H2,1-4H3/b28-26-
InChIKeyZXIBSICXXZNVBE-SGEDCAFJSA-N
XLogP5.64
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.16
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[butyl(methyl)sulfamoyl]-N-[5-chloro-3-(2-ethoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]benzamide
CID 41203375
4-(dibutylsulfamoyl)-N-[4,5-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43939423
4-[butyl(ethyl)sulfamoyl]-N-(4,5-dichloro-3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4122255
N-[4,6-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(diethylsulfamoyl)benzamide
CID 40886330
4-[bis(2-methoxyethyl)sulfamoyl]-N-[4-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43938951
N-(7-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dibutylsulfamoyl)benzamide
CID 4107936
4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3349276
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dipropylsulfamoyl)benzamide
CID 43979241
N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 40888404
N-(5-chloro-3,4-dimethyl-1,3-benzothiazol-2-ylidene)-4-(dimethylsulfamoyl)benzamide
CID 4595842
4-(dibutylsulfamoyl)-N-[3-(2-ethoxyethyl)-4,6-difluoro-1,3-benzothiazol-2-ylidene]benzamide
CID 3432500
methyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4,5-dichloro-1,3-benzothiazol-3-yl]acetate
CID 43942250

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide?
The IUPAC name of N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide (CID 43938893) is N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide.
What is the SMILES notation for N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide?
The canonical SMILES for N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide is CCCCN(CCCC)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3ccc(Cl)c(C)c3n2CCOC)cc1.
What is the InChIKey of N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide?
The InChIKey is ZXIBSICXXZNVBE-SGEDCAFJSA-N. The full InChI is InChI=1S/C26H34ClN3O4S2/c1-5-7-15-29(16-8-6-2)36(32,33)21-11-9-20(10-12-21)25(31)28-26-30(17-18-34-4)24-19(3)22(27)13-14-23(24)35-26/h9-14H,5-8,15-18H2,1-4H3/b28-26-.
What are the key properties of N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide?
N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide has a molecular weight of 552.16 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-3-(2-methoxyethyl)-4-methyl-1,3-benzothiazol-2-ylidene]-4-(dibutylsulfamoyl)benzamide is sourced from PubChem (CID 43938893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).