methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate

C21H22N2O4S — CID 41001377

IUPACmethyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
SMILESCCCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cccc(OCC)c21
InChIInChI=1S/C21H22N2O4S/c1-4-13-23-18-16(27-5-2)7-6-8-17(18)28-21(23)22-19(24)14-9-11-15(12-10-14)20(25)26-3/h6-12H,4-5,13H2,1-3H3/b22-21-
InChIKeyFUHFDFSTBHPLTI-DQRAZIAOSA-N
MW398.48 g/mol
LogP4.04
Rot. Bonds6

About methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate

methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate (PubChem CID 41001377) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
PubChem CID41001377
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Namemethyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
SMILESCCCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cccc(OCC)c21
InChIInChI=1S/C21H22N2O4S/c1-4-13-23-18-16(27-5-2)7-6-8-17(18)28-21(23)22-19(24)14-9-11-15(12-10-14)20(25)26-3/h6-12H,4-5,13H2,1-3H3/b22-21-
InChIKeyFUHFDFSTBHPLTI-DQRAZIAOSA-N
XLogP4.04
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 7153287
N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)thiophene-2-carboxamide
CID 7541320
methyl 2-[2-(4-butoxybenzoyl)imino-4-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 41204668
4-benzyl-N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 43938807
3,4,5-trimethoxy-N-(4-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7541324
N-(4-ethoxy-3-ethyl-1,3-benzothiazol-2-ylidene)-4-phenoxybenzamide
CID 4195493
N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-3,4,5-trimethoxybenzamide
CID 40886407
N-(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43978452
3,5-dichloro-N-[4-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41202522
N-(4-chloro-3-propyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 41149499
N-[4-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 40888516
N-[3-(2-ethoxyethyl)-4-methoxy-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 41202319

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate (CID 41001377) is methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate is CCCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2cccc(OCC)c21.
What is the InChIKey of methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The InChIKey is FUHFDFSTBHPLTI-DQRAZIAOSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-4-13-23-18-16(27-5-2)7-6-8-17(18)28-21(23)22-19(24)14-9-11-15(12-10-14)20(25)26-3/h6-12H,4-5,13H2,1-3H3/b22-21-.
What are the key properties of methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate has a molecular weight of 398.48 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-ethoxy-3-propyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate is sourced from PubChem (CID 41001377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).