methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate

C18H22N2O3S — CID 3574833

IUPACmethyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCn1/c(=N/C(=O)C2CCCCC2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H22N2O3S/c1-3-20-14-10-9-13(17(22)23-2)11-15(14)24-18(20)19-16(21)12-7-5-4-6-8-12/h9-12H,3-8H2,1-2H3/b19-18-
InChIKeyKJPIJZOJOKRFAM-HNENSFHCSA-N
MW346.45 g/mol
LogP3.52
Rot. Bonds3

About methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate

methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate (PubChem CID 3574833) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
PubChem CID3574833
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Namemethyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
SMILESCCn1/c(=N/C(=O)C2CCCCC2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C18H22N2O3S/c1-3-20-14-10-9-13(17(22)23-2)11-15(14)24-18(20)19-16(21)12-7-5-4-6-8-12/h9-12H,3-8H2,1-2H3/b19-18-
InChIKeyKJPIJZOJOKRFAM-HNENSFHCSA-N
XLogP3.52
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(cyclobutanecarbonylimino)-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 43945698
methyl 3-ethyl-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3662457
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]cyclopentanecarboxamide
CID 43937645
methyl 2-(4-chlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4131727
methyl 3-ethyl-2-[4-(2-ethylpiperidin-1-yl)sulfonylbenzoyl]imino-1,3-benzothiazole-6-carboxylate
CID 4570452
N-[3-(2-ethoxyethyl)-6-methoxy-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 5075437
methyl 2-[6-bromo-2-(cyclobutanecarbonylimino)-1,3-benzothiazol-3-yl]acetate
CID 43940982
N-(6-acetamido-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)cyclohexanecarboxamide
CID 4192035
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]cyclohexanecarboxamide
CID 4049895
methyl 2-(2,5-dichlorobenzoyl)imino-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 4638675
methyl 2-[1-(benzenesulfonyl)piperidine-3-carbonyl]imino-3-(2-ethoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16862145
methyl 2-[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 16862119

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate (CID 3574833) is methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate is CCn1/c(=N/C(=O)C2CCCCC2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate?
The InChIKey is KJPIJZOJOKRFAM-HNENSFHCSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-20-14-10-9-13(17(22)23-2)11-15(14)24-18(20)19-16(21)12-7-5-4-6-8-12/h9-12H,3-8H2,1-2H3/b19-18-.
What are the key properties of methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate?
methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate has a molecular weight of 346.45 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3574833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).