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

C18H16N2O3S — CID 4638674

IUPACmethyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
SMILESCCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2ccccc21
InChIInChI=1S/C18H16N2O3S/c1-3-20-14-6-4-5-7-15(14)24-18(20)19-16(21)12-8-10-13(11-9-12)17(22)23-2/h4-11H,3H2,1-2H3/b19-18-
InChIKeyWKRKLECVJNOQJY-HNENSFHCSA-N
MW340.40 g/mol
LogP3.25
Rot. Bonds3

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

methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate (PubChem CID 4638674) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
PubChem CID4638674
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Namemethyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
SMILESCCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2ccccc21
InChIInChI=1S/C18H16N2O3S/c1-3-20-14-6-4-5-7-15(14)24-18(20)19-16(21)12-8-10-13(11-9-12)17(22)23-2/h4-11H,3H2,1-2H3/b19-18-
InChIKeyWKRKLECVJNOQJY-HNENSFHCSA-N
XLogP3.25
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 4064574
methyl 4-[(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate
CID 3577819
4-(benzenesulfonamido)-N-(3-ethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 121043683
methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4131727
methyl 2-[2-(4-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 41005255
methyl 2-[2-(4-ethylsulfanylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 40697559
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-2,2-dimethylpropanamide
CID 2104856
methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611880
methyl 2-[2-(4-butoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 4074191
4-methoxy-N-[3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 3681659
methyl 3-ethyl-2-(3-phenoxybenzoyl)imino-1,3-benzothiazole-6-carboxylate
CID 4112256
N-(3-ethyl-1,3-benzothiazol-2-ylidene)-3-pentoxybenzamide
CID 3572098

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate (CID 4638674) is methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate is CCn1/c(=N/C(=O)c2ccc(C(=O)OC)cc2)sc2ccccc21.
What is the InChIKey of methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
The InChIKey is WKRKLECVJNOQJY-HNENSFHCSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-3-20-14-6-4-5-7-15(14)24-18(20)19-16(21)12-8-10-13(11-9-12)17(22)23-2/h4-11H,3H2,1-2H3/b19-18-.
What are the key properties of methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate?
methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate has a molecular weight of 340.40 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-ethyl-1,3-benzothiazol-2-ylidene)carbamoyl]benzoate is sourced from PubChem (CID 4638674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).