methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

C22H29N3O5S2 — CID 3676764

IUPACmethyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C22H29N3O5S2/c1-29-11-10-25-17-9-8-15(21(28)30-2)12-18(17)32-22(25)24-20(27)14-31-13-19(26)23-16-6-4-3-5-7-16/h8-9,12,16H,3-7,10-11,13-14H2,1-2H3,(H,23,26)/b24-22-
InChIKeyZDOUOPHZZGVSJK-GYHWCHFESA-N
MW479.62 g/mol
LogP2.75
Rot. Bonds9

About methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate

methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (PubChem CID 3676764) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
PubChem CID3676764
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC Namemethyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate
SMILESCOCCn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)sc2cc(C(=O)OC)ccc21
InChIInChI=1S/C22H29N3O5S2/c1-29-11-10-25-17-9-8-15(21(28)30-2)12-18(17)32-22(25)24-20(27)14-31-13-19(26)23-16-6-4-3-5-7-16/h8-9,12,16H,3-7,10-11,13-14H2,1-2H3,(H,23,26)/b24-22-
InChIKeyZDOUOPHZZGVSJK-GYHWCHFESA-N
XLogP2.75
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

methyl 3-(2-methoxyethyl)-2-(2-phenylacetyl)imino-1,3-benzothiazole-6-carboxylate
CID 3698292
methyl 2-[[2-[2-[[6-ethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4652405
methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfonylacetyl]imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 3457409
methyl 3-ethyl-2-[2-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3662457
ethyl 3-(2-methoxyethyl)-2-[2-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 5098590
2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfanyl-N-(1,3-thiazol-2-yl)acetamide
CID 4581816
N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 4586173
N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetamide
CID 5225302
N-cyclohexyl-2-[2-[[3-(2-ethoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetamide
CID 4607912
methyl 2-(cyclohexanecarbonylimino)-3-ethyl-1,3-benzothiazole-6-carboxylate
CID 3574833
N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]cyclopentanecarboxamide
CID 43937645
methyl 3-(2-methoxyethyl)-2-[2-(1,2,4-triazol-1-yl)acetyl]imino-1,3-benzothiazole-6-carboxylate
CID 43938420

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The IUPAC name of methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate (CID 3676764) is methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The canonical SMILES for methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is COCCn1/c(=N/C(=O)CSCC(=O)NC2CCCCC2)sc2cc(C(=O)OC)ccc21.
What is the InChIKey of methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
The InChIKey is ZDOUOPHZZGVSJK-GYHWCHFESA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-29-11-10-25-17-9-8-15(21(28)30-2)12-18(17)32-22(25)24-20(27)14-31-13-19(26)23-16-6-4-3-5-7-16/h8-9,12,16H,3-7,10-11,13-14H2,1-2H3,(H,23,26)/b24-22-.
What are the key properties of methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate?
methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(cyclohexylamino)-2-oxoethyl]sulfanylacetyl]imino-3-(2-methoxyethyl)-1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 3676764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).