methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H29N3O7S3 — CID 5050558

IUPACmethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2cc(C)ccc21
InChIInChI=1S/C25H29N3O7S3/c1-15-8-9-17-19(12-15)37-25(28(17)10-11-34-2)27-21(30)14-38(32,33)13-20(29)26-23-22(24(31)35-3)16-6-4-5-7-18(16)36-23/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,26,29)/b27-25-
InChIKeyXAPRSJFTXCHHPZ-RFBIWTDZSA-N
MW579.72 g/mol
LogP2.87
Rot. Bonds9

About methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5050558) has the molecular formula C25H29N3O7S3 and a molecular weight of 579.72 g/mol. Its IUPAC name is methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5050558
Molecular FormulaC25H29N3O7S3
Molecular Weight579.72 g/mol
Exact Mass579.12
IUPAC Namemethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2cc(C)ccc21
InChIInChI=1S/C25H29N3O7S3/c1-15-8-9-17-19(12-15)37-25(28(17)10-11-34-2)27-21(30)14-38(32,33)13-20(29)26-23-22(24(31)35-3)16-6-4-5-7-18(16)36-23/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,26,29)/b27-25-
InChIKeyXAPRSJFTXCHHPZ-RFBIWTDZSA-N
XLogP2.87
TPSA133.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 5050556
methyl 2-[[2-[2-[[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4608481
methyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 4146408
ethyl 3-(2-ethoxyethyl)-2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3288200
methyl 2-[[2-[2-[(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3593561
ethyl 2-[[2-[2-[[6-bromo-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4601469
methyl 2-[2-[2-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 3668623
ethyl 3-(2-ethoxy-2-oxoethyl)-2-[2-[2-[(3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-1,3-benzothiazole-6-carboxylate
CID 3479137
methyl 2-[[2-[2-[[3-(2-ethoxy-2-oxoethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4168755
ethyl 2-[2-[2-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl]sulfonylacetyl]imino-3-(2-methoxy-2-oxoethyl)-1,3-benzothiazole-6-carboxylate
CID 4064026
methyl 2-[[2-[2-[(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4091709
methyl 2-[[2-[2-[(6-bromo-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)amino]-2-oxoethyl]sulfonylacetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4120743

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5050558) is methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COCCn1/c(=N/C(=O)CS(=O)(=O)CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)sc2cc(C)ccc21.
What is the InChIKey of methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XAPRSJFTXCHHPZ-RFBIWTDZSA-N. The full InChI is InChI=1S/C25H29N3O7S3/c1-15-8-9-17-19(12-15)37-25(28(17)10-11-34-2)27-21(30)14-38(32,33)13-20(29)26-23-22(24(31)35-3)16-6-4-5-7-18(16)36-23/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,26,29)/b27-25-.
What are the key properties of methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 579.72 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2-[[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]amino]-2-oxoethyl]sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5050558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).