7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one

C33H40N6O5S2 — CID 143843595

IUPAC7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one
SMILESCC(C)c1csc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNCC(O)c5ccc(N=O)c6[nH]c(=O)sc56)c4)CC3)C2)n1
InChIInChI=1S/C33H40N6O5S2/c1-21(2)26-19-45-30(35-26)31(41)39-14-15-44-33(20-39)9-12-38(13-10-33)18-23-5-3-4-22(16-23)8-11-34-17-27(40)24-6-7-25(37-43)28-29(24)46-32(42)36-28/h3-7,16,19,21,27,34,40H,8-15,17-18,20H2,1-2H3,(H,36,42)
InChIKeyKTOYONJJCWFICN-UHFFFAOYSA-N
MW664.85 g/mol
LogP4.94
Rot. Bonds11

About 7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one

7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one (PubChem CID 143843595) has the molecular formula C33H40N6O5S2 and a molecular weight of 664.85 g/mol. Its IUPAC name is 7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one
PubChem CID143843595
Molecular FormulaC33H40N6O5S2
Molecular Weight664.85 g/mol
Exact Mass664.25
IUPAC Name7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one
SMILESCC(C)c1csc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNCC(O)c5ccc(N=O)c6[nH]c(=O)sc56)c4)CC3)C2)n1
InChIInChI=1S/C33H40N6O5S2/c1-21(2)26-19-45-30(35-26)31(41)39-14-15-44-33(20-39)9-12-38(13-10-33)18-23-5-3-4-22(16-23)8-11-34-17-27(40)24-6-7-25(37-43)28-29(24)46-32(42)36-28/h3-7,16,19,21,27,34,40H,8-15,17-18,20H2,1-2H3,(H,36,42)
InChIKeyKTOYONJJCWFICN-UHFFFAOYSA-N
XLogP4.94
TPSA140.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one?
The IUPAC name of 7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one (CID 143843595) is 7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one is CC(C)c1csc(C(=O)N2CCOC3(CCN(Cc4cccc(CCNCC(O)c5ccc(N=O)c6[nH]c(=O)sc56)c4)CC3)C2)n1.
What is the InChIKey of 7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one?
The InChIKey is KTOYONJJCWFICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O5S2/c1-21(2)26-19-45-30(35-26)31(41)39-14-15-44-33(20-39)9-12-38(13-10-33)18-23-5-3-4-22(16-23)8-11-34-17-27(40)24-6-7-25(37-43)28-29(24)46-32(42)36-28/h3-7,16,19,21,27,34,40H,8-15,17-18,20H2,1-2H3,(H,36,42).
What are the key properties of 7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one?
7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one has a molecular weight of 664.85 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-hydroxy-2-[2-[3-[[4-(4-propan-2-yl-1,3-thiazole-2-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethylamino]ethyl]-4-nitroso-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 143843595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).