N-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide

C26H28F3N3O4S3 — CID 130346633

IUPACN-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide
SMILESCCN1/C(=C/C2C(O)C(/C=C3\Sc4ccccc4N3CC)C2N(OC)S(=O)(=O)C(F)(F)F)Sc2ccccc21
InChIInChI=1S/C26H28F3N3O4S3/c1-4-30-18-10-6-8-12-20(18)37-22(30)14-16-24(32(36-3)39(34,35)26(27,28)29)17(25(16)33)15-23-31(5-2)19-11-7-9-13-21(19)38-23/h6-17,24-25,33H,4-5H2,1-3H3/b22-14-,23-15-
InChIKeyUTTRXGQXDUTXGM-VMTNTFKOSA-N
MW599.72 g/mol
LogP5.62
Rot. Bonds7

About N-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide

N-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide (PubChem CID 130346633) has the molecular formula C26H28F3N3O4S3 and a molecular weight of 599.72 g/mol. Its IUPAC name is N-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide.

Molecular Properties

Compound NameN-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide
PubChem CID130346633
Molecular FormulaC26H28F3N3O4S3
Molecular Weight599.72 g/mol
Exact Mass599.12
IUPAC NameN-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide
SMILESCCN1/C(=C/C2C(O)C(/C=C3\Sc4ccccc4N3CC)C2N(OC)S(=O)(=O)C(F)(F)F)Sc2ccccc21
InChIInChI=1S/C26H28F3N3O4S3/c1-4-30-18-10-6-8-12-20(18)37-22(30)14-16-24(32(36-3)39(34,35)26(27,28)29)17(25(16)33)15-23-31(5-2)19-11-7-9-13-21(19)38-23/h6-17,24-25,33H,4-5H2,1-3H3/b22-14-,23-15-
InChIKeyUTTRXGQXDUTXGM-VMTNTFKOSA-N
XLogP5.62
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.72
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide?
The IUPAC name of N-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide (CID 130346633) is N-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide.
What is the SMILES notation for N-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide?
The canonical SMILES for N-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide is CCN1/C(=C/C2C(O)C(/C=C3\Sc4ccccc4N3CC)C2N(OC)S(=O)(=O)C(F)(F)F)Sc2ccccc21.
What is the InChIKey of N-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide?
The InChIKey is UTTRXGQXDUTXGM-VMTNTFKOSA-N. The full InChI is InChI=1S/C26H28F3N3O4S3/c1-4-30-18-10-6-8-12-20(18)37-22(30)14-16-24(32(36-3)39(34,35)26(27,28)29)17(25(16)33)15-23-31(5-2)19-11-7-9-13-21(19)38-23/h6-17,24-25,33H,4-5H2,1-3H3/b22-14-,23-15-.
What are the key properties of N-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide?
N-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide has a molecular weight of 599.72 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-bis[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-3-hydroxycyclobutyl]-1,1,1-trifluoro-N-methoxymethanesulfonamide is sourced from PubChem (CID 130346633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).