(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

C18H18F3N3O3S — CID 40780764

IUPAC(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESC#CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc(C(F)(F)F)c3)S[C@@H]21
InChIInChI=1S/C18H18F3N3O3S/c1-2-6-22-16(27)11-8-12(25)14(26)13-15(11)28-17(24-13)23-10-5-3-4-9(7-10)18(19,20)21/h1,3-5,7,11-15,25-26H,6,8H2,(H,22,27)(H,23,24)/t11-,12+,13-,14-,15+/m0/s1
InChIKeyUNHCGMLYZQDOFR-AIEDFZFUSA-N
MW413.42 g/mol
LogP1.45
Rot. Bonds3

About (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide

(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (PubChem CID 40780764) has the molecular formula C18H18F3N3O3S and a molecular weight of 413.42 g/mol. Its IUPAC name is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.

Molecular Properties

Compound Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
PubChem CID40780764
Molecular FormulaC18H18F3N3O3S
Molecular Weight413.42 g/mol
Exact Mass413.10
IUPAC Name(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide
SMILESC#CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc(C(F)(F)F)c3)S[C@@H]21
InChIInChI=1S/C18H18F3N3O3S/c1-2-6-22-16(27)11-8-12(25)14(26)13-15(11)28-17(24-13)23-10-5-3-4-9(7-10)18(19,20)21/h1,3-5,7,11-15,25-26H,6,8H2,(H,22,27)(H,23,24)/t11-,12+,13-,14-,15+/m0/s1
InChIKeyUNHCGMLYZQDOFR-AIEDFZFUSA-N
XLogP1.45
TPSA93.95 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The IUPAC name of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide (CID 40780764) is (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide.
What is the SMILES notation for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The canonical SMILES for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is C#CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc(C(F)(F)F)c3)S[C@@H]21.
What is the InChIKey of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
The InChIKey is UNHCGMLYZQDOFR-AIEDFZFUSA-N. The full InChI is InChI=1S/C18H18F3N3O3S/c1-2-6-22-16(27)11-8-12(25)14(26)13-15(11)28-17(24-13)23-10-5-3-4-9(7-10)18(19,20)21/h1,3-5,7,11-15,25-26H,6,8H2,(H,22,27)(H,23,24)/t11-,12+,13-,14-,15+/m0/s1.
What are the key properties of (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide?
(3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide has a molecular weight of 413.42 g/mol, XLogP of 1.45, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5R,7R,7aR)-4,5-dihydroxy-N-prop-2-ynyl-2-[3-(trifluoromethyl)anilino]-3a,4,5,6,7,7a-hexahydro-1,3-benzothiazole-7-carboxamide is sourced from PubChem (CID 40780764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).