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

C14H12ClF3N2O3S2 — CID 4870940

IUPACN-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
SMILESCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H12ClF3N2O3S2/c1-7(21)19-13-20(11-5-25(22,23)6-12(11)24-13)8-2-3-10(15)9(4-8)14(16,17)18/h2-4,11-12H,5-6H2,1H3/b19-13-
InChIKeySKZOQSCKAPYVMB-UYRXBGFRSA-N
MW412.84 g/mol
LogP2.98
Rot. Bonds1

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

N-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide (PubChem CID 4870940) has the molecular formula C14H12ClF3N2O3S2 and a molecular weight of 412.84 g/mol. Its IUPAC name is N-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide.

Molecular Properties

Compound NameN-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
PubChem CID4870940
Molecular FormulaC14H12ClF3N2O3S2
Molecular Weight412.84 g/mol
Exact Mass411.99
IUPAC NameN-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide
SMILESCC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H12ClF3N2O3S2/c1-7(21)19-13-20(11-5-25(22,23)6-12(11)24-13)8-2-3-10(15)9(4-8)14(16,17)18/h2-4,11-12H,5-6H2,1H3/b19-13-
InChIKeySKZOQSCKAPYVMB-UYRXBGFRSA-N
XLogP2.98
TPSA66.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?
The IUPAC name of N-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide (CID 4870940) is N-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide.
What is the SMILES notation for N-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?
The canonical SMILES for N-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide is CC(=O)/N=C1\SC2CS(=O)(=O)CC2N1c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?
The InChIKey is SKZOQSCKAPYVMB-UYRXBGFRSA-N. The full InChI is InChI=1S/C14H12ClF3N2O3S2/c1-7(21)19-13-20(11-5-25(22,23)6-12(11)24-13)8-2-3-10(15)9(4-8)14(16,17)18/h2-4,11-12H,5-6H2,1H3/b19-13-.
What are the key properties of N-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide?
N-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide has a molecular weight of 412.84 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]acetamide is sourced from PubChem (CID 4870940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).