N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide

C16H15F3N2O4S2 — CID 4907278

IUPACN-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
SMILESO=C(/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C16H15F3N2O4S2/c17-16(18,19)25-11-5-3-10(4-6-11)21-12-7-27(23,24)8-13(12)26-15(21)20-14(22)9-1-2-9/h3-6,9,12-13H,1-2,7-8H2/b20-15-
InChIKeyGUGCKBVPENKQTQ-HKWRFOASSA-N
MW420.43 g/mol
LogP2.60
Rot. Bonds3

About N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide

N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide (PubChem CID 4907278) has the molecular formula C16H15F3N2O4S2 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
PubChem CID4907278
Molecular FormulaC16H15F3N2O4S2
Molecular Weight420.43 g/mol
Exact Mass420.04
IUPAC NameN-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide
SMILESO=C(/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(OC(F)(F)F)cc1)C1CC1
InChIInChI=1S/C16H15F3N2O4S2/c17-16(18,19)25-11-5-3-10(4-6-11)21-12-7-27(23,24)8-13(12)26-15(21)20-14(22)9-1-2-9/h3-6,9,12-13H,1-2,7-8H2/b20-15-
InChIKeyGUGCKBVPENKQTQ-HKWRFOASSA-N
XLogP2.60
TPSA76.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
The IUPAC name of N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide (CID 4907278) is N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide.
What is the SMILES notation for N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
The canonical SMILES for N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide is O=C(/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(OC(F)(F)F)cc1)C1CC1.
What is the InChIKey of N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
The InChIKey is GUGCKBVPENKQTQ-HKWRFOASSA-N. The full InChI is InChI=1S/C16H15F3N2O4S2/c17-16(18,19)25-11-5-3-10(4-6-11)21-12-7-27(23,24)8-13(12)26-15(21)20-14(22)9-1-2-9/h3-6,9,12-13H,1-2,7-8H2/b20-15-.
What are the key properties of N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide?
N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide has a molecular weight of 420.43 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]cyclopropanecarboxamide is sourced from PubChem (CID 4907278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).