4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C18H22F3N3O5S — CID 74736784

IUPAC4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOCCNC(=O)C1CC(O)C(O)C2N=C(Nc3ccc(OC(F)(F)F)cc3)SC12
InChIInChI=1S/C18H22F3N3O5S/c1-28-7-6-22-16(27)11-8-12(25)14(26)13-15(11)30-17(24-13)23-9-2-4-10(5-3-9)29-18(19,20)21/h2-5,11-15,25-26H,6-8H2,1H3,(H,22,27)(H,23,24)
InChIKeySMJLAGZZZQWHTD-UHFFFAOYSA-N
MW449.45 g/mol
LogP1.34
Rot. Bonds6

About 4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 74736784) has the molecular formula C18H22F3N3O5S and a molecular weight of 449.45 g/mol. Its IUPAC name is 4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID74736784
Molecular FormulaC18H22F3N3O5S
Molecular Weight449.45 g/mol
Exact Mass449.12
IUPAC Name4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESCOCCNC(=O)C1CC(O)C(O)C2N=C(Nc3ccc(OC(F)(F)F)cc3)SC12
InChIInChI=1S/C18H22F3N3O5S/c1-28-7-6-22-16(27)11-8-12(25)14(26)13-15(11)30-17(24-13)23-9-2-4-10(5-3-9)29-18(19,20)21/h2-5,11-15,25-26H,6-8H2,1H3,(H,22,27)(H,23,24)
InChIKeySMJLAGZZZQWHTD-UHFFFAOYSA-N
XLogP1.34
TPSA112.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.45
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of 4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 74736784) is 4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for 4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for 4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is COCCNC(=O)C1CC(O)C(O)C2N=C(Nc3ccc(OC(F)(F)F)cc3)SC12.
What is the InChIKey of 4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is SMJLAGZZZQWHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O5S/c1-28-7-6-22-16(27)11-8-12(25)14(26)13-15(11)30-17(24-13)23-9-2-4-10(5-3-9)29-18(19,20)21/h2-5,11-15,25-26H,6-8H2,1H3,(H,22,27)(H,23,24).
What are the key properties of 4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 449.45 g/mol, XLogP of 1.34, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-N-(2-methoxyethyl)-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 74736784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).