(Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

C27H33BrFNO5S2 — CID 146272077

IUPAC(Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(Br)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C27H33BrFNO5S2/c1-4-6-12-27(13-7-5-2)17-30(20-10-8-19(28)9-11-20)22-14-24(36-3)23(35-16-21(29)26(31)32)15-25(22)37(33,34)18-27/h8-11,14-16H,4-7,12-13,17-18H2,1-3H3,(H,31,32)/b21-16-
InChIKeyZRJLEZNIVWZPTK-PGMHBOJBSA-N
MW614.60 g/mol
LogP7.74
Rot. Bonds11

About (Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid

(Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (PubChem CID 146272077) has the molecular formula C27H33BrFNO5S2 and a molecular weight of 614.60 g/mol. Its IUPAC name is (Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
PubChem CID146272077
Molecular FormulaC27H33BrFNO5S2
Molecular Weight614.60 g/mol
Exact Mass613.10
IUPAC Name(Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid
SMILESCCCCC1(CCCC)CN(c2ccc(Br)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1
InChIInChI=1S/C27H33BrFNO5S2/c1-4-6-12-27(13-7-5-2)17-30(20-10-8-19(28)9-11-20)22-14-24(36-3)23(35-16-21(29)26(31)32)15-25(22)37(33,34)18-27/h8-11,14-16H,4-7,12-13,17-18H2,1-3H3,(H,31,32)/b21-16-
InChIKeyZRJLEZNIVWZPTK-PGMHBOJBSA-N
XLogP7.74
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.60
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The IUPAC name of (Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid (CID 146272077) is (Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The canonical SMILES for (Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is CCCCC1(CCCC)CN(c2ccc(Br)cc2)c2cc(SC)c(O/C=C(\F)C(=O)O)cc2S(=O)(=O)C1.
What is the InChIKey of (Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
The InChIKey is ZRJLEZNIVWZPTK-PGMHBOJBSA-N. The full InChI is InChI=1S/C27H33BrFNO5S2/c1-4-6-12-27(13-7-5-2)17-30(20-10-8-19(28)9-11-20)22-14-24(36-3)23(35-16-21(29)26(31)32)15-25(22)37(33,34)18-27/h8-11,14-16H,4-7,12-13,17-18H2,1-3H3,(H,31,32)/b21-16-.
What are the key properties of (Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid?
(Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid has a molecular weight of 614.60 g/mol, XLogP of 7.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[[5-(4-bromophenyl)-3,3-dibutyl-7-methylsulfanyl-1,1-dioxo-2,4-dihydro-1λ6,5-benzothiazepin-8-yl]oxy]-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 146272077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).