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

C27H28F2N4O5S — CID 146469478

IUPAC2-[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
SMILESCOc1cc2sc(CNC(=O)C3(CC(=O)O)Cc4cc(F)c(F)cc4C3)nc2cc1C(=O)N1CC(N(C)C)C1
InChIInChI=1S/C27H28F2N4O5S/c1-32(2)16-12-33(13-16)25(36)17-6-20-22(7-21(17)38-3)39-23(31-20)11-30-26(37)27(10-24(34)35)8-14-4-18(28)19(29)5-15(14)9-27/h4-7,16H,8-13H2,1-3H3,(H,30,37)(H,34,35)
InChIKeyZDLUAYYOVBHRCG-UHFFFAOYSA-N
MW558.61 g/mol
LogP2.85
Rot. Bonds8

About 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

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 (PubChem CID 146469478) has the molecular formula C27H28F2N4O5S and a molecular weight of 558.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID146469478
Molecular FormulaC27H28F2N4O5S
Molecular Weight558.61 g/mol
Exact Mass558.17
IUPAC Name2-[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
SMILESCOc1cc2sc(CNC(=O)C3(CC(=O)O)Cc4cc(F)c(F)cc4C3)nc2cc1C(=O)N1CC(N(C)C)C1
InChIInChI=1S/C27H28F2N4O5S/c1-32(2)16-12-33(13-16)25(36)17-6-20-22(7-21(17)38-3)39-23(31-20)11-30-26(37)27(10-24(34)35)8-14-4-18(28)19(29)5-15(14)9-27/h4-7,16H,8-13H2,1-3H3,(H,30,37)(H,34,35)
InChIKeyZDLUAYYOVBHRCG-UHFFFAOYSA-N
XLogP2.85
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.61
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2sc(CNC(=O)C3(CC(=O)O)Cc4cc(F)c(F)cc4C3)nc2cc1C(=O)N1CC(N(C)C)C1.
What is the InChIKey of 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?
The InChIKey is ZDLUAYYOVBHRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O5S/c1-32(2)16-12-33(13-16)25(36)17-6-20-22(7-21(17)38-3)39-23(31-20)11-30-26(37)27(10-24(34)35)8-14-4-18(28)19(29)5-15(14)9-27/h4-7,16H,8-13H2,1-3H3,(H,30,37)(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 558.61 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146469478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).