tert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate

C26H31N3O6S4 — CID 66575117

IUPACtert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate
SMILESCC[N+]1=C(SC)S/C(=C2/Sc3cc(NC(=O)OC(C)(C)C)ccc3N2C)C1=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H23N3O3S3.C7H8O3S/c1-7-22-15(23)14(28-18(22)26-6)16-21(5)12-9-8-11(10-13(12)27-16)20-17(24)25-19(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h8-10H,7H2,1-6H3;2-5H,1H3,(H,8,9,10)/b16-14+;
InChIKeyRMSADFVSEKFEPU-BACBYAOASA-N
MW609.82 g/mol
LogP5.67
Rot. Bonds3

About tert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate

tert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate (PubChem CID 66575117) has the molecular formula C26H31N3O6S4 and a molecular weight of 609.82 g/mol. Its IUPAC name is tert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate.

Molecular Properties

Compound Nametert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate
PubChem CID66575117
Molecular FormulaC26H31N3O6S4
Molecular Weight609.82 g/mol
Exact Mass609.11
IUPAC Nametert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate
SMILESCC[N+]1=C(SC)S/C(=C2/Sc3cc(NC(=O)OC(C)(C)C)ccc3N2C)C1=O.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H23N3O3S3.C7H8O3S/c1-7-22-15(23)14(28-18(22)26-6)16-21(5)12-9-8-11(10-13(12)27-16)20-17(24)25-19(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h8-10H,7H2,1-6H3;2-5H,1H3,(H,8,9,10)/b16-14+;
InChIKeyRMSADFVSEKFEPU-BACBYAOASA-N
XLogP5.67
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.82
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate?
The IUPAC name of tert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate (CID 66575117) is tert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate.
What is the SMILES notation for tert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate?
The canonical SMILES for tert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate is CC[N+]1=C(SC)S/C(=C2/Sc3cc(NC(=O)OC(C)(C)C)ccc3N2C)C1=O.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate?
The InChIKey is RMSADFVSEKFEPU-BACBYAOASA-N. The full InChI is InChI=1S/C19H23N3O3S3.C7H8O3S/c1-7-22-15(23)14(28-18(22)26-6)16-21(5)12-9-8-11(10-13(12)27-16)20-17(24)25-19(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h8-10H,7H2,1-6H3;2-5H,1H3,(H,8,9,10)/b16-14+;.
What are the key properties of tert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate?
tert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate has a molecular weight of 609.82 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2E)-2-(3-ethyl-2-methylsulfanyl-4-oxo-1,3-thiazol-3-ium-5-ylidene)-3-methyl-1,3-benzothiazol-6-yl]carbamate;4-methylbenzenesulfonate is sourced from PubChem (CID 66575117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).