[5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate

C48H49Cl2N5O11S6 — CID 54112916

IUPAC[5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
SMILESC/C=C/C=C/c1sc2ccc(Cl)cc2[n+]1CS(=O)(=O)[O-].C/C=C/c1oc2ccc3ccccc3c2[n+]1CS(=O)(=O)[O-].C/C=C/c1sc2ccc(Cl)cc2[n+]1CS(=O)(=O)[O-].C/C=C1\C(=O)N(CC)C(=S)N1CC
InChIInChI=1S/C15H13NO4S.C13H12ClNO3S2.C11H10ClNO3S2.C9H14N2OS/c1-2-5-14-16(10-21(17,18)19)15-12-7-4-3-6-11(12)8-9-13(15)20-14;1-2-3-4-5-13-15(9-20(16,17)18)11-8-10(14)6-7-12(11)19-13;1-2-3-11-13(7-18(14,15)16)9-6-8(12)4-5-10(9)17-11;1-4-7-8(12)11(6-3)9(13)10(7)5-2/h2-9H,10H2,1H3;2-8H,9H2,1H3;2-6H,7H2,1H3;4H,5-6H2,1-3H3/b5-2+;3-2+,5-4+;3-2+;7-4+
InChIKeyNIIHXUDAZMCPNC-QVMXMXGFSA-N
MW1135.25 g/mol
LogP9.08
Rot. Bonds12

About [5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate

[5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate (PubChem CID 54112916) has the molecular formula C48H49Cl2N5O11S6 and a molecular weight of 1135.25 g/mol. Its IUPAC name is [5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate.

Molecular Properties

Compound Name[5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
PubChem CID54112916
Molecular FormulaC48H49Cl2N5O11S6
Molecular Weight1135.25 g/mol
Exact Mass1133.11
IUPAC Name[5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
SMILESC/C=C/C=C/c1sc2ccc(Cl)cc2[n+]1CS(=O)(=O)[O-].C/C=C/c1oc2ccc3ccccc3c2[n+]1CS(=O)(=O)[O-].C/C=C/c1sc2ccc(Cl)cc2[n+]1CS(=O)(=O)[O-].C/C=C1\C(=O)N(CC)C(=S)N1CC
InChIInChI=1S/C15H13NO4S.C13H12ClNO3S2.C11H10ClNO3S2.C9H14N2OS/c1-2-5-14-16(10-21(17,18)19)15-12-7-4-3-6-11(12)8-9-13(15)20-14;1-2-3-4-5-13-15(9-20(16,17)18)11-8-10(14)6-7-12(11)19-13;1-2-3-11-13(7-18(14,15)16)9-6-8(12)4-5-10(9)17-11;1-4-7-8(12)11(6-3)9(13)10(7)5-2/h2-9H,10H2,1H3;2-8H,9H2,1H3;2-6H,7H2,1H3;4H,5-6H2,1-3H3/b5-2+;3-2+,5-4+;3-2+;7-4+
InChIKeyNIIHXUDAZMCPNC-QVMXMXGFSA-N
XLogP9.08
TPSA219.93 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.25
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate?
The IUPAC name of [5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate (CID 54112916) is [5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate.
What is the SMILES notation for [5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate?
The canonical SMILES for [5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate is C/C=C/C=C/c1sc2ccc(Cl)cc2[n+]1CS(=O)(=O)[O-].C/C=C/c1oc2ccc3ccccc3c2[n+]1CS(=O)(=O)[O-].C/C=C/c1sc2ccc(Cl)cc2[n+]1CS(=O)(=O)[O-].C/C=C1\C(=O)N(CC)C(=S)N1CC.
What is the InChIKey of [5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate?
The InChIKey is NIIHXUDAZMCPNC-QVMXMXGFSA-N. The full InChI is InChI=1S/C15H13NO4S.C13H12ClNO3S2.C11H10ClNO3S2.C9H14N2OS/c1-2-5-14-16(10-21(17,18)19)15-12-7-4-3-6-11(12)8-9-13(15)20-14;1-2-3-4-5-13-15(9-20(16,17)18)11-8-10(14)6-7-12(11)19-13;1-2-3-11-13(7-18(14,15)16)9-6-8(12)4-5-10(9)17-11;1-4-7-8(12)11(6-3)9(13)10(7)5-2/h2-9H,10H2,1H3;2-8H,9H2,1H3;2-6H,7H2,1H3;4H,5-6H2,1-3H3/b5-2+;3-2+,5-4+;3-2+;7-4+.
What are the key properties of [5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate?
[5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate has a molecular weight of 1135.25 g/mol, XLogP of 9.08, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-[(1E,3E)-penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;[5-chloro-2-[(E)-prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]methanesulfonate;(5E)-1,3-diethyl-5-ethylidene-2-sulfanylideneimidazolidin-4-one;[2-[(E)-prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate is sourced from PubChem (CID 54112916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).