4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

C23H25N3O4S2 — CID 18560817

IUPAC4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)CCCC)cc2)sc2cccc(OC)c21
InChIInChI=1S/C23H25N3O4S2/c1-5-7-16-25(3)32(28,29)18-13-11-17(12-14-18)22(27)24-23-26(15-6-2)21-19(30-4)9-8-10-20(21)31-23/h2,8-14H,5,7,15-16H2,1,3-4H3/b24-23-
InChIKeyOASXVUGEZUWQSI-VHXPQNKSSA-N
MW471.60 g/mol
LogP3.51
Rot. Bonds8

About 4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide

4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 18560817) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID18560817
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)CCCC)cc2)sc2cccc(OC)c21
InChIInChI=1S/C23H25N3O4S2/c1-5-7-16-25(3)32(28,29)18-13-11-17(12-14-18)22(27)24-23-26(15-6-2)21-19(30-4)9-8-10-20(21)31-23/h2,8-14H,5,7,15-16H2,1,3-4H3/b24-23-
InChIKeyOASXVUGEZUWQSI-VHXPQNKSSA-N
XLogP3.51
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-4-methoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 2155563
4-(dipropylsulfamoyl)-N-(4-ethoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40885835
methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 5049412
methyl 2-[2-[4-(dibutylsulfamoyl)benzoyl]imino-4-methoxy-1,3-benzothiazol-3-yl]acetate
CID 43942260
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946236
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 40886017
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)pentanamide
CID 2151420
4-[butyl(methyl)sulfamoyl]-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 2152728
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-methylbenzamide
CID 2151261
ethyl 2-[2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-4-fluoro-1,3-benzothiazol-3-yl]acetate
CID 4296352
N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)naphthalene-2-carboxamide
CID 40886103
4-[butyl(methyl)sulfamoyl]-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3349276

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide (CID 18560817) is 4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)CCCC)cc2)sc2cccc(OC)c21.
What is the InChIKey of 4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is OASXVUGEZUWQSI-VHXPQNKSSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-5-7-16-25(3)32(28,29)18-13-11-17(12-14-18)22(27)24-23-26(15-6-2)21-19(30-4)9-8-10-20(21)31-23/h2,8-14H,5,7,15-16H2,1,3-4H3/b24-23-.
What are the key properties of 4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide?
4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 471.60 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)sulfamoyl]-N-(4-methoxy-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 18560817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).