2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

C28H32N2O3S — CID 166768120

IUPAC2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
SMILESC/C=C/c1ccc2sc(CNC(=O)C3(CC(=O)OC(C)(C)CC)Cc4ccccc4C3)nc2c1
InChIInChI=1S/C28H32N2O3S/c1-5-9-19-12-13-23-22(14-19)30-24(34-23)18-29-26(32)28(17-25(31)33-27(3,4)6-2)15-20-10-7-8-11-21(20)16-28/h5,7-14H,6,15-18H2,1-4H3,(H,29,32)/b9-5+
InChIKeyJBNJRYGHXPMVPY-WEVVVXLNSA-N
MW476.64 g/mol
LogP5.85
Rot. Bonds8

About 2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate

2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (PubChem CID 166768120) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
PubChem CID166768120
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Name2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
SMILESC/C=C/c1ccc2sc(CNC(=O)C3(CC(=O)OC(C)(C)CC)Cc4ccccc4C3)nc2c1
InChIInChI=1S/C28H32N2O3S/c1-5-9-19-12-13-23-22(14-19)30-24(34-23)18-29-26(32)28(17-25(31)33-27(3,4)6-2)15-20-10-7-8-11-21(20)16-28/h5,7-14H,6,15-18H2,1-4H3,(H,29,32)/b9-5+
InChIKeyJBNJRYGHXPMVPY-WEVVVXLNSA-N
XLogP5.85
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate with MolForge

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Related Compounds

2-[2-[[5-(3-aminoprop-1-enyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338891
2-[2-[(5-propyl-1,3-benzothiazol-2-yl)methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 175001047
2-[2-[[5-[2-(methylamino)ethyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 142433161
3,3-dimethyl-2-[2-[[5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]butanoic acid
CID 135338973
2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146469516
tert-butyl 2-[2-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetate
CID 165034239
2-[2-[[5-[3-[2-hydroxyethyl(methyl)azaniumyl]propoxy]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 148993435
2-[2-[[6-(3-aminoazetidin-1-yl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 142433159
2-[[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]amino]methyl]-1,3-benzothiazole-4-sulfinate
CID 166768092
tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate
CID 156777390
tert-butyl 2-[2-[[4-[1-[3-(4-acetylpiperazin-1-yl)propyl]pyrazol-4-yl]-1,3-thiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 146452258
tert-butyl N-[(5-bromo-1,3-benzothiazol-2-yl)methyl]carbamate
CID 135336645

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
The IUPAC name of 2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate (CID 166768120) is 2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate.
What is the SMILES notation for 2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
The canonical SMILES for 2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is C/C=C/c1ccc2sc(CNC(=O)C3(CC(=O)OC(C)(C)CC)Cc4ccccc4C3)nc2c1.
What is the InChIKey of 2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
The InChIKey is JBNJRYGHXPMVPY-WEVVVXLNSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-5-9-19-12-13-23-22(14-19)30-24(34-23)18-29-26(32)28(17-25(31)33-27(3,4)6-2)15-20-10-7-8-11-21(20)16-28/h5,7-14H,6,15-18H2,1-4H3,(H,29,32)/b9-5+.
What are the key properties of 2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate?
2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate has a molecular weight of 476.64 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-[2-[[5-[(E)-prop-1-enyl]-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate is sourced from PubChem (CID 166768120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).