7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

C35H45FN4O5S2 — CID 143843649

IUPAC7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESC=C(S/C=C(\C)C(C)C)C(=O)N1CCOC2(CCN(Cc3cc(F)cc(CCNCC(O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1
InChIInChI=1S/C35H45FN4O5S2/c1-22(2)23(3)20-46-24(4)33(43)40-13-14-45-35(21-40)8-11-39(12-9-35)19-26-15-25(16-27(36)17-26)7-10-37-18-30(42)28-5-6-29(41)31-32(28)47-34(44)38-31/h5-6,15-17,20,22,30,37,41-42H,4,7-14,18-19,21H2,1-3H3,(H,38,44)/b23-20+
InChIKeyNZZHHKHPQLHCOY-BSYVCWPDSA-N
MW684.90 g/mol
LogP5.30
Rot. Bonds12

About 7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one

7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (PubChem CID 143843649) has the molecular formula C35H45FN4O5S2 and a molecular weight of 684.90 g/mol. Its IUPAC name is 7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
PubChem CID143843649
Molecular FormulaC35H45FN4O5S2
Molecular Weight684.90 g/mol
Exact Mass684.28
IUPAC Name7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one
SMILESC=C(S/C=C(\C)C(C)C)C(=O)N1CCOC2(CCN(Cc3cc(F)cc(CCNCC(O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1
InChIInChI=1S/C35H45FN4O5S2/c1-22(2)23(3)20-46-24(4)33(43)40-13-14-45-35(21-40)8-11-39(12-9-35)19-26-15-25(16-27(36)17-26)7-10-37-18-30(42)28-5-6-29(41)31-32(28)47-34(44)38-31/h5-6,15-17,20,22,30,37,41-42H,4,7-14,18-19,21H2,1-3H3,(H,38,44)/b23-20+
InChIKeyNZZHHKHPQLHCOY-BSYVCWPDSA-N
XLogP5.30
TPSA118.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.90
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one (CID 143843649) is 7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is C=C(S/C=C(\C)C(C)C)C(=O)N1CCOC2(CCN(Cc3cc(F)cc(CCNCC(O)c4ccc(O)c5[nH]c(=O)sc45)c3)CC2)C1.
What is the InChIKey of 7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
The InChIKey is NZZHHKHPQLHCOY-BSYVCWPDSA-N. The full InChI is InChI=1S/C35H45FN4O5S2/c1-22(2)23(3)20-46-24(4)33(43)40-13-14-45-35(21-40)8-11-39(12-9-35)19-26-15-25(16-27(36)17-26)7-10-37-18-30(42)28-5-6-29(41)31-32(28)47-34(44)38-31/h5-6,15-17,20,22,30,37,41-42H,4,7-14,18-19,21H2,1-3H3,(H,38,44)/b23-20+.
What are the key properties of 7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one?
7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one has a molecular weight of 684.90 g/mol, XLogP of 5.30, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-[3-[[4-[2-[(E)-2,3-dimethylbut-1-enyl]sulfanylprop-2-enoyl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]-5-fluorophenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 143843649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).