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

C19H22F3N3O4S — CID 163149759

IUPAC4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESC=CCN(C)C(=O)C1CC(O)C(O)C2N=C(Nc3ccc(OC(F)(F)F)cc3)SC12
InChIInChI=1S/C19H22F3N3O4S/c1-3-8-25(2)17(28)12-9-13(26)15(27)14-16(12)30-18(24-14)23-10-4-6-11(7-5-10)29-19(20,21)22/h3-7,12-16,26-27H,1,8-9H2,2H3,(H,23,24)
InChIKeyMWZVNGPWRNZCQQ-UHFFFAOYSA-N
MW445.46 g/mol
LogP2.22
Rot. Bonds5

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

4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 163149759) has the molecular formula C19H22F3N3O4S and a molecular weight of 445.46 g/mol. Its IUPAC name is 4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID163149759
Molecular FormulaC19H22F3N3O4S
Molecular Weight445.46 g/mol
Exact Mass445.13
IUPAC Name4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESC=CCN(C)C(=O)C1CC(O)C(O)C2N=C(Nc3ccc(OC(F)(F)F)cc3)SC12
InChIInChI=1S/C19H22F3N3O4S/c1-3-8-25(2)17(28)12-9-13(26)15(27)14-16(12)30-18(24-14)23-10-4-6-11(7-5-10)29-19(20,21)22/h3-7,12-16,26-27H,1,8-9H2,2H3,(H,23,24)
InChIKeyMWZVNGPWRNZCQQ-UHFFFAOYSA-N
XLogP2.22
TPSA94.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

CID 11941173
CID 11941173
CID 11940074
CID 11940074
CID 11941239
CID 11941239
CID 11941244
CID 11941244
CID 11941245
CID 11941245
CID 11941289
CID 11941289
CID 26744713
CID 26744713
CID 28991454
CID 28991454
CID 40780691
CID 40780691
CID 40780727
CID 40780727
CID 40780788
CID 40780788
CID 40780682
CID 40780682

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of 4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 163149759) is 4,5-dihydroxy-N-methyl-N-prop-2-enyl-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-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for 4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is C=CCN(C)C(=O)C1CC(O)C(O)C2N=C(Nc3ccc(OC(F)(F)F)cc3)SC12.
What is the InChIKey of 4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is MWZVNGPWRNZCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O4S/c1-3-8-25(2)17(28)12-9-13(26)15(27)14-16(12)30-18(24-14)23-10-4-6-11(7-5-10)29-19(20,21)22/h3-7,12-16,26-27H,1,8-9H2,2H3,(H,23,24).
What are the key properties of 4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 445.46 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-N-methyl-N-prop-2-enyl-2-[4-(trifluoromethoxy)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 163149759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).