N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

C23H23N3O2S2 — CID 55333887

IUPACN-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCc1ccc(N(C(=O)C2CSC3(C)CCC(=O)N23)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H23N3O2S2/c1-3-15-8-10-16(11-9-15)25(22-24-17-6-4-5-7-19(17)30-22)21(28)18-14-29-23(2)13-12-20(27)26(18)23/h4-11,18H,3,12-14H2,1-2H3
InChIKeyCZWCLVDPDLBVOD-UHFFFAOYSA-N
MW437.59 g/mol
LogP4.98
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide

N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (PubChem CID 55333887) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
PubChem CID55333887
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
SMILESCCc1ccc(N(C(=O)C2CSC3(C)CCC(=O)N23)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H23N3O2S2/c1-3-15-8-10-16(11-9-15)25(22-24-17-6-4-5-7-19(17)30-22)21(28)18-14-29-23(2)13-12-20(27)26(18)23/h4-11,18H,3,12-14H2,1-2H3
InChIKeyCZWCLVDPDLBVOD-UHFFFAOYSA-N
XLogP4.98
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1,4-dithiane-2-carboxamide
CID 112760795
[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl] (3S,7aR)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 8581092
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 24603331
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-1-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 112830366
N-(1,3-benzothiazol-2-yl)-4-chloro-N-(4-ethylphenyl)benzamide
CID 2345159
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-6-methylpyridine-3-carboxamide
CID 18276310
N-(4-bromophenyl)-7a-methyl-5-oxo-N-(pyridin-2-ylmethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55887760
(E)-N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-3-phenylprop-2-enamide
CID 7947698
N,7a-dimethyl-N-[(2-methylphenyl)methyl]-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 51158165
N-[(2-chlorophenyl)methyl]-N,7a-dimethyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 47004474
(3S,7aS)-7a-methyl-N-[(4-methylphenyl)methyl]-5-oxo-N-prop-2-ynyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 95149783
N-(1,3-benzothiazol-2-yl)-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-(4-ethylphenyl)acetamide
CID 24509156

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide (CID 55333887) is N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is CCc1ccc(N(C(=O)C2CSC3(C)CCC(=O)N23)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
The InChIKey is CZWCLVDPDLBVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-3-15-8-10-16(11-9-15)25(22-24-17-6-4-5-7-19(17)30-22)21(28)18-14-29-23(2)13-12-20(27)26(18)23/h4-11,18H,3,12-14H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide?
N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide has a molecular weight of 437.59 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-(4-ethylphenyl)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 55333887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).