7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

C18H21N3O2S2 — CID 42905619

IUPAC7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCc1ccccc1/N=C1\SCCN1C(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C18H21N3O2S2/c1-12-5-3-4-6-13(12)19-17-20(9-10-24-17)16(23)14-11-25-18(2)8-7-15(22)21(14)18/h3-6,14H,7-11H2,1-2H3/b19-17-
InChIKeyBSTZCPZBKYLTHV-ZPHPHTNESA-N
MW375.52 g/mol
LogP3.01
Rot. Bonds2

About 7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 42905619) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID42905619
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC Name7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCc1ccccc1/N=C1\SCCN1C(=O)C1CSC2(C)CCC(=O)N12
InChIInChI=1S/C18H21N3O2S2/c1-12-5-3-4-6-13(12)19-17-20(9-10-24-17)16(23)14-11-25-18(2)8-7-15(22)21(14)18/h3-6,14H,7-11H2,1-2H3/b19-17-
InChIKeyBSTZCPZBKYLTHV-ZPHPHTNESA-N
XLogP3.01
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.01
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 7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of 7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 42905619) is 7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for 7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for 7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is Cc1ccccc1/N=C1\SCCN1C(=O)C1CSC2(C)CCC(=O)N12.
What is the InChIKey of 7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is BSTZCPZBKYLTHV-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H21N3O2S2/c1-12-5-3-4-6-13(12)19-17-20(9-10-24-17)16(23)14-11-25-18(2)8-7-15(22)21(14)18/h3-6,14H,7-11H2,1-2H3/b19-17-.
What are the key properties of 7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 375.52 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-3-[2-(2-methylphenyl)imino-1,3-thiazolidine-3-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 42905619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).