2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

C27H30N4O5S — CID 166759790

IUPAC2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCOc1cc2sc(N(C)C(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2cc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C27H30N4O5S/c1-29-8-10-31(11-9-29)24(34)19-12-20-22(13-21(19)36-3)37-26(28-20)30(2)25(35)27(16-23(32)33)14-17-6-4-5-7-18(17)15-27/h4-7,12-13H,8-11,14-16H2,1-3H3,(H,32,33)
InChIKeyCDCMBQASFPXJEU-UHFFFAOYSA-N
MW522.63 g/mol
LogP2.92
Rot. Bonds6

About 2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid

2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (PubChem CID 166759790) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
PubChem CID166759790
Molecular FormulaC27H30N4O5S
Molecular Weight522.63 g/mol
Exact Mass522.19
IUPAC Name2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
SMILESCOc1cc2sc(N(C)C(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2cc1C(=O)N1CCN(C)CC1
InChIInChI=1S/C27H30N4O5S/c1-29-8-10-31(11-9-29)24(34)19-12-20-22(13-21(19)36-3)37-26(28-20)30(2)25(35)27(16-23(32)33)14-17-6-4-5-7-18(17)15-27/h4-7,12-13H,8-11,14-16H2,1-3H3,(H,32,33)
InChIKeyCDCMBQASFPXJEU-UHFFFAOYSA-N
XLogP2.92
TPSA103.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[3-[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]propanoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 164964119
2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146469516
3-[[2-[[2-(carboxymethyl)-1,3-dihydroindene-2-carbonyl]-methylamino]-6-methoxy-1,3-benzothiazol-5-yl]oxy]propyl-(2-hydroxyethyl)-dimethylazanium
CID 146469317
2-[2-[[6-[2-(dimethylamino)ethyl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135338803
2-[2-[(5-cyano-1,3-benzothiazol-2-yl)-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 175160030
tert-butyl 2-[2-[[5-[3-(dimethylamino)propoxy]-6-methoxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 146458289
2-[2-[[6-[3-(dimethylamino)cyclobutyl]oxy-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135336782
2-[2-[[6-[3-(2-aminoethyl)azetidin-1-yl]-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 135337096
tert-butyl 2-[2-[[6-(4,4-dimethylpiperazin-4-ium-1-yl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetate
CID 135338717
2-[2-[[5-[3-(dimethylamino)azetidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-5,6-difluoro-1,3-dihydroinden-2-yl]acetic acid
CID 146469478
tert-butyl 2-[[5-[4-(dimethylamino)piperidine-1-carbonyl]-6-methoxy-1,3-benzothiazol-2-yl]methylcarbamoyl]-1,3-dihydroindene-2-carboxylate
CID 156777390
2-[2-[methyl-[4-[4-(3-morpholin-4-ylpropoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]-1,3-dihydroinden-2-yl]acetic acid
CID 146469351

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The IUPAC name of 2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid (CID 166759790) is 2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The canonical SMILES for 2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is COc1cc2sc(N(C)C(=O)C3(CC(=O)O)Cc4ccccc4C3)nc2cc1C(=O)N1CCN(C)CC1.
What is the InChIKey of 2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
The InChIKey is CDCMBQASFPXJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-29-8-10-31(11-9-29)24(34)19-12-20-22(13-21(19)36-3)37-26(28-20)30(2)25(35)27(16-23(32)33)14-17-6-4-5-7-18(17)15-27/h4-7,12-13H,8-11,14-16H2,1-3H3,(H,32,33).
What are the key properties of 2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid?
2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid has a molecular weight of 522.63 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-methoxy-5-(4-methylpiperazine-1-carbonyl)-1,3-benzothiazol-2-yl]-methylcarbamoyl]-1,3-dihydroinden-2-yl]acetic acid is sourced from PubChem (CID 166759790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).