dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate)

C35H30Cl2N4O8S2 — CID 139193089

IUPACdichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate)
SMILESCOC(=O)[C@@]1(c2c[nH]c3ccccc23)NS(=O)(=O)c2ccccc21.COC(=O)[C@@]1(c2c[nH]c3ccccc23)NS(=O)(=O)c2ccccc21.ClCCl
InChIInChI=1S/2C17H14N2O4S.CH2Cl2/c2*1-23-16(20)17(13-10-18-14-8-4-2-6-11(13)14)12-7-3-5-9-15(12)24(21,22)19-17;2-1-3/h2*2-10,18-19H,1H3;1H2/t2*17-;/m11./s1
InChIKeyWTJNJXQLRSZQOR-NCTGSHGJSA-N
MW769.69 g/mol
LogP5.17
Rot. Bonds4

About dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate)

dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate) (PubChem CID 139193089) has the molecular formula C35H30Cl2N4O8S2 and a molecular weight of 769.69 g/mol. Its IUPAC name is dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate).

Molecular Properties

Compound Namedichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate)
PubChem CID139193089
Molecular FormulaC35H30Cl2N4O8S2
Molecular Weight769.69 g/mol
Exact Mass768.09
IUPAC Namedichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate)
SMILESCOC(=O)[C@@]1(c2c[nH]c3ccccc23)NS(=O)(=O)c2ccccc21.COC(=O)[C@@]1(c2c[nH]c3ccccc23)NS(=O)(=O)c2ccccc21.ClCCl
InChIInChI=1S/2C17H14N2O4S.CH2Cl2/c2*1-23-16(20)17(13-10-18-14-8-4-2-6-11(13)14)12-7-3-5-9-15(12)24(21,22)19-17;2-1-3/h2*2-10,18-19H,1H3;1H2/t2*17-;/m11./s1
InChIKeyWTJNJXQLRSZQOR-NCTGSHGJSA-N
XLogP5.17
TPSA176.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.69
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate
CID 139193090
methyl (1R)-1,3-bis(1H-indol-3-yl)-4-methoxy-2,5-dioxocyclopent-3-ene-1-carboxylate
CID 139093182
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
1-(1H-indol-3-yl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 113209078
methyl acetate;3-methyl-1H-indole
CID 90804638
2-(1H-indol-3-yl)-N-(2-methoxypyrimidin-5-yl)acetamide
CID 71799748
N-[[1-(1H-indol-3-yl)cyclopropyl]methyl]butanamide
CID 113084659
methyl (2S)-2-[bis(1H-indol-3-yl)carbamoyl]butanoate
CID 174588214
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
tert-butyl 2-(1H-indol-3-yl)pyrrolidine-2-carboxylate
CID 57241004
5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]-5-methylpyrrolidin-2-one
CID 135014319
methyl 2-[1H-indol-3-ylmethyl(methyl)amino]-2-oxoacetate
CID 115142476

Frequently Asked Questions

What is the IUPAC name of dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate)?
The IUPAC name of dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate) (CID 139193089) is dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate).
What is the SMILES notation for dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate)?
The canonical SMILES for dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate) is COC(=O)[C@@]1(c2c[nH]c3ccccc23)NS(=O)(=O)c2ccccc21.COC(=O)[C@@]1(c2c[nH]c3ccccc23)NS(=O)(=O)c2ccccc21.ClCCl.
What is the InChIKey of dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate)?
The InChIKey is WTJNJXQLRSZQOR-NCTGSHGJSA-N. The full InChI is InChI=1S/2C17H14N2O4S.CH2Cl2/c2*1-23-16(20)17(13-10-18-14-8-4-2-6-11(13)14)12-7-3-5-9-15(12)24(21,22)19-17;2-1-3/h2*2-10,18-19H,1H3;1H2/t2*17-;/m11./s1.
What are the key properties of dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate)?
dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate) has a molecular weight of 769.69 g/mol, XLogP of 5.17, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;bis(methyl (3S)-3-(1H-indol-3-yl)-1,1-dioxo-2H-1,2-benzothiazole-3-carboxylate) is sourced from PubChem (CID 139193089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).