methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

C19H18N2O3S — CID 8611851

IUPACmethyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)c2ccccc2C)sc2ccccc21
InChIInChI=1S/C19H18N2O3S/c1-13-7-3-4-8-14(13)18(23)20-19-21(12-11-17(22)24-2)15-9-5-6-10-16(15)25-19/h3-10H,11-12H2,1-2H3/b20-19-
InChIKeyMQIBFCXNWOYURO-VXPUYCOJSA-N
MW354.43 g/mol
LogP3.32
Rot. Bonds4

About methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate

methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (PubChem CID 8611851) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
PubChem CID8611851
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Namemethyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
SMILESCOC(=O)CCn1/c(=N/C(=O)c2ccccc2C)sc2ccccc21
InChIInChI=1S/C19H18N2O3S/c1-13-7-3-4-8-14(13)18(23)20-19-21(12-11-17(22)24-2)15-9-5-6-10-16(15)25-19/h3-10H,11-12H2,1-2H3/b20-19-
InChIKeyMQIBFCXNWOYURO-VXPUYCOJSA-N
XLogP3.32
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[6-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612459
methyl 3-[6-chloro-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8612649
methyl 3-[6-(2-methylbenzoyl)imino-[1,3]dioxolo[4,5-f][1,3]benzothiazol-7-yl]propanoate
CID 7541068
ethyl 3-[5-methoxy-2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8613116
methyl 3-[2-(4-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611880
N-[3-(cyclopropylmethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 59865780
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 4099388
methyl 3-[2-[4-(dibutylsulfamoyl)benzoyl]imino-1,3-benzothiazol-3-yl]propanoate
CID 44953685
methyl 2-[[3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 43940363
methyl 2-[2-(2-ethoxybenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 43939814
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-methylbenzamide
CID 5108762
ethyl 3-[2-(4-methoxybenzoyl)imino-1,3-benzothiazol-3-yl]propanoate
CID 8611682

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The IUPAC name of methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate (CID 8611851) is methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The canonical SMILES for methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is COC(=O)CCn1/c(=N/C(=O)c2ccccc2C)sc2ccccc21.
What is the InChIKey of methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
The InChIKey is MQIBFCXNWOYURO-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-13-7-3-4-8-14(13)18(23)20-19-21(12-11-17(22)24-2)15-9-5-6-10-16(15)25-19/h3-10H,11-12H2,1-2H3/b20-19-.
What are the key properties of methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate?
methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate has a molecular weight of 354.43 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methylbenzoyl)imino-1,3-benzothiazol-3-yl]propanoate is sourced from PubChem (CID 8611851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).