[4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate

C29H38Cl2N4O6S — CID 69182578

IUPAC[4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate
SMILESCCN(CC)CCN(CCC(COC(N)=O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1Cl
InChIInChI=1S/C29H38Cl2N4O6S/c1-3-34(4-2)14-15-35(24(37)12-17-40-16-11-19-6-5-7-22(30)25(19)31)13-10-20(18-41-28(32)38)21-8-9-23(36)26-27(21)42-29(39)33-26/h5-9,20,36H,3-4,10-18H2,1-2H3,(H2,32,38)(H,33,39)
InChIKeyAKUMUFTVMSFHCC-UHFFFAOYSA-N
MW641.62 g/mol
LogP4.99
Rot. Bonds17

About [4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate

[4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate (PubChem CID 69182578) has the molecular formula C29H38Cl2N4O6S and a molecular weight of 641.62 g/mol. Its IUPAC name is [4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate.

Molecular Properties

Compound Name[4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate
PubChem CID69182578
Molecular FormulaC29H38Cl2N4O6S
Molecular Weight641.62 g/mol
Exact Mass640.19
IUPAC Name[4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate
SMILESCCN(CC)CCN(CCC(COC(N)=O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1Cl
InChIInChI=1S/C29H38Cl2N4O6S/c1-3-34(4-2)14-15-35(24(37)12-17-40-16-11-19-6-5-7-22(30)25(19)31)13-10-20(18-41-28(32)38)21-8-9-23(36)26-27(21)42-29(39)33-26/h5-9,20,36H,3-4,10-18H2,1-2H3,(H2,32,38)(H,33,39)
InChIKeyAKUMUFTVMSFHCC-UHFFFAOYSA-N
XLogP4.99
TPSA138.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.62
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate?
The IUPAC name of [4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate (CID 69182578) is [4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate.
What is the SMILES notation for [4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate?
The canonical SMILES for [4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate is CCN(CC)CCN(CCC(COC(N)=O)c1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1cccc(Cl)c1Cl.
What is the InChIKey of [4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate?
The InChIKey is AKUMUFTVMSFHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N4O6S/c1-3-34(4-2)14-15-35(24(37)12-17-40-16-11-19-6-5-7-22(30)25(19)31)13-10-20(18-41-28(32)38)21-8-9-23(36)26-27(21)42-29(39)33-26/h5-9,20,36H,3-4,10-18H2,1-2H3,(H2,32,38)(H,33,39).
What are the key properties of [4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate?
[4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate has a molecular weight of 641.62 g/mol, XLogP of 4.99, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[2-(2,3-dichlorophenyl)ethoxy]propanoyl-[2-(diethylamino)ethyl]amino]-2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)butyl] carbamate is sourced from PubChem (CID 69182578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).