1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

C15H13ClN2O3S2 — CID 42958931

IUPAC1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1CC2CS(=O)(=O)CC2N1c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C15H13ClN2O3S2/c16-11-3-1-9(2-4-11)12-6-22-15(17-12)18-13-8-23(20,21)7-10(13)5-14(18)19/h1-4,6,10,13H,5,7-8H2
InChIKeyPNTYSABPHIDOAA-UHFFFAOYSA-N
MW368.87 g/mol
LogP2.61
Rot. Bonds2

About 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one

1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (PubChem CID 42958931) has the molecular formula C15H13ClN2O3S2 and a molecular weight of 368.87 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
PubChem CID42958931
Molecular FormulaC15H13ClN2O3S2
Molecular Weight368.87 g/mol
Exact Mass368.01
IUPAC Name1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
SMILESO=C1CC2CS(=O)(=O)CC2N1c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C15H13ClN2O3S2/c16-11-3-1-9(2-4-11)12-6-22-15(17-12)18-13-8-23(20,21)7-10(13)5-14(18)19/h1-4,6,10,13H,5,7-8H2
InChIKeyPNTYSABPHIDOAA-UHFFFAOYSA-N
XLogP2.61
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.87
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one with MolForge

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Related Compounds

1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958604
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,1-dioxo-1,4-thiazinane-3,5-dione
CID 76685244
(3aS,6aS)-1-(2,5-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 7290279
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]thiomorpholine-3,5-dione
CID 1489710
1-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-4-(4-methoxyphenyl)azetidin-2-one
CID 10343924
1-(2-chloro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958938
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-4H-pyrazol-3-one
CID 2869564
2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4H-imidazol-5-one
CID 1213294
4-phenyl-1-[4-(4-phenyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]azetidin-2-one
CID 10318180
5,5-dioxo-1-(4-piperidin-1-ylphenyl)-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one
CID 42958612
1-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
CID 126758633
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]-5-imino-2H-pyrrol-3-ol
CID 135924967

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The IUPAC name of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one (CID 42958931) is 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is O=C1CC2CS(=O)(=O)CC2N1c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
The InChIKey is PNTYSABPHIDOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3S2/c16-11-3-1-9(2-4-11)12-6-22-15(17-12)18-13-8-23(20,21)7-10(13)5-14(18)19/h1-4,6,10,13H,5,7-8H2.
What are the key properties of 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one?
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one has a molecular weight of 368.87 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5,5-dioxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-b]pyrrol-2-one is sourced from PubChem (CID 42958931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).