4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

C21H22FN3O4S2 — CID 41364173

IUPAC4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2cc(F)ccc21
InChIInChI=1S/C21H22FN3O4S2/c1-24(16-6-7-16)31(27,28)17-8-3-14(4-9-17)20(26)23-21-25(11-12-29-2)18-10-5-15(22)13-19(18)30-21/h3-5,8-10,13,16H,6-7,11-12H2,1-2H3/b23-21-
InChIKeyCRLHVNITPHNFBA-LNVKXUELSA-N
MW463.56 g/mol
LogP3.01
Rot. Bonds7

About 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide

4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 41364173) has the molecular formula C21H22FN3O4S2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID41364173
Molecular FormulaC21H22FN3O4S2
Molecular Weight463.56 g/mol
Exact Mass463.10
IUPAC Name4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
SMILESCOCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2cc(F)ccc21
InChIInChI=1S/C21H22FN3O4S2/c1-24(16-6-7-16)31(27,28)17-8-3-14(4-9-17)20(26)23-21-25(11-12-29-2)18-10-5-15(22)13-19(18)30-21/h3-5,8-10,13,16H,6-7,11-12H2,1-2H3/b23-21-
InChIKeyCRLHVNITPHNFBA-LNVKXUELSA-N
XLogP3.01
TPSA80.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-chloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[cyclopropyl(methyl)sulfamoyl]benzamide
CID 41364170
4-[cyclohexyl(methyl)sulfamoyl]-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984936
4-[butyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 4192822
4-(dimethylsulfamoyl)-N-(6-fluoro-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984872
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43946848
N-[6-acetamido-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-(dimethylsulfamoyl)benzamide
CID 3558548
4-[cyclopropyl(methyl)sulfamoyl]-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41364224
4-[cyclopropyl(methyl)sulfamoyl]-N-(3-ethyl-5,6-dimethoxy-1,3-benzothiazol-2-ylidene)benzamide
CID 41364356
4-[cyclopropyl(methyl)sulfamoyl]-N-[6-ethoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41364418
methyl 2-[4-[butyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4060293
4-[cyclopropyl(methyl)sulfamoyl]-N-[3-(2-methylsulfanylethyl)-6-nitro-1,3-benzothiazol-2-ylidene]benzamide
CID 41364419
methyl 2-[4-[benzyl(methyl)sulfamoyl]benzoyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
CID 4183345

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide (CID 41364173) is 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is COCCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)C3CC3)cc2)sc2cc(F)ccc21.
What is the InChIKey of 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is CRLHVNITPHNFBA-LNVKXUELSA-N. The full InChI is InChI=1S/C21H22FN3O4S2/c1-24(16-6-7-16)31(27,28)17-8-3-14(4-9-17)20(26)23-21-25(11-12-29-2)18-10-5-15(22)13-19(18)30-21/h3-5,8-10,13,16H,6-7,11-12H2,1-2H3/b23-21-.
What are the key properties of 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide?
4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 463.56 g/mol, XLogP of 3.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(methyl)sulfamoyl]-N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 41364173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).