(3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

C18H21Cl2N3O4S2 — CID 32645019

IUPAC(3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)N1CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC1)CS2
InChIInChI=1S/C18H21Cl2N3O4S2/c1-18-5-4-16(24)23(18)14(11-28-18)17(25)21-6-8-22(9-7-21)29(26,27)15-10-12(19)2-3-13(15)20/h2-3,10,14H,4-9,11H2,1H3/t14-,18-/m0/s1
InChIKeyBHZVSWOWFAINQR-KSSFIOAISA-N
MW478.42 g/mol
LogP2.28
Rot. Bonds3

About (3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

(3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 32645019) has the molecular formula C18H21Cl2N3O4S2 and a molecular weight of 478.42 g/mol. Its IUPAC name is (3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name(3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID32645019
Molecular FormulaC18H21Cl2N3O4S2
Molecular Weight478.42 g/mol
Exact Mass477.04
IUPAC Name(3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)N1CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC1)CS2
InChIInChI=1S/C18H21Cl2N3O4S2/c1-18-5-4-16(24)23(18)14(11-28-18)17(25)21-6-8-22(9-7-21)29(26,27)15-10-12(19)2-3-13(15)20/h2-3,10,14H,4-9,11H2,1H3/t14-,18-/m0/s1
InChIKeyBHZVSWOWFAINQR-KSSFIOAISA-N
XLogP2.28
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,7aR)-3-[4-(3,4-difluorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 30825500
(3R,7aS)-7a-methyl-3-[4-(2,4,6-trimethylphenyl)sulfonylpiperazine-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 32642788
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 42908179
ethyl 4-[4-[(3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carbonyl]piperazin-1-yl]sulfonylbenzoate
CID 32686844
(3S,7aR)-7a-methyl-3-(piperidine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 94335737
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-[(1R,2R)-2-methylcyclopropyl]methanone
CID 9496684
7a-methyl-3-(3-methylpiperazine-1-carbonyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 119577484
(3R,7aR)-3-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-1,4-diazepane-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 95774663
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55727397
[2-(2,5-dichloroanilino)-2-oxoethyl] (3S,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 7823185
(3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
CID 124834381
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 16615041

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of (3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 32645019) is (3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for (3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for (3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is C[C@]12CCC(=O)N1[C@H](C(=O)N1CCN(S(=O)(=O)c3cc(Cl)ccc3Cl)CC1)CS2.
What is the InChIKey of (3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is BHZVSWOWFAINQR-KSSFIOAISA-N. The full InChI is InChI=1S/C18H21Cl2N3O4S2/c1-18-5-4-16(24)23(18)14(11-28-18)17(25)21-6-8-22(9-7-21)29(26,27)15-10-12(19)2-3-13(15)20/h2-3,10,14H,4-9,11H2,1H3/t14-,18-/m0/s1.
What are the key properties of (3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
(3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 478.42 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-[4-(2,5-dichlorophenyl)sulfonylpiperazine-1-carbonyl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 32645019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).