tert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate

C21H29N3O5S2 — CID 39879400

IUPACtert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
SMILESCc1cccc(N2/C(=N/C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C
InChIInChI=1S/C21H29N3O5S2/c1-13-7-6-8-15(14(13)2)24-16-11-31(27,28)12-17(16)30-19(24)23-18(25)9-10-22-20(26)29-21(3,4)5/h6-8,16-17H,9-12H2,1-5H3,(H,22,26)/b23-19-/t16-,17-/m1/s1
InChIKeyXNRWXAYMQDMTDO-FLZAVSTQSA-N
MW467.61 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate (PubChem CID 39879400) has the molecular formula C21H29N3O5S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
PubChem CID39879400
Molecular FormulaC21H29N3O5S2
Molecular Weight467.61 g/mol
Exact Mass467.15
IUPAC Nametert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
SMILESCc1cccc(N2/C(=N/C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C
InChIInChI=1S/C21H29N3O5S2/c1-13-7-6-8-15(14(13)2)24-16-11-31(27,28)12-17(16)30-19(24)23-18(25)9-10-22-20(26)29-21(3,4)5/h6-8,16-17H,9-12H2,1-5H3,(H,22,26)/b23-19-/t16-,17-/m1/s1
InChIKeyXNRWXAYMQDMTDO-FLZAVSTQSA-N
XLogP2.82
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[3-(2,5-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
CID 43838564
tert-butyl N-[3-[[(3aS,6aR)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
CID 39882971
tert-butyl N-[3-[[(3aR,6aS)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
CID 39878863
tert-butyl N-[3-[[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
CID 39742004
tert-butyl N-[3-[[(3aR,6aS)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
CID 39882858
tert-butyl N-[3-[[(3aS,6aR)-3-(4-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
CID 39882857
tert-butyl N-[3-[[(3aR,6aR)-3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
CID 39880028
4-[[(3aS,6aR)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-4-oxobutanoic acid
CID 7247621
N-[(3aR,6aR)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 7658162
5-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-5-oxopentanoate
CID 7639699
tert-butyl N-[3-[[(3aS,6aR)-3-(2-bromo-4,5-diethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
CID 98191548
tert-butyl N-[3-[[3-(2-bromo-4,5-diethoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
CID 43838338

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate (CID 39879400) is tert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate is Cc1cccc(N2/C(=N/C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C.
What is the InChIKey of tert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate?
The InChIKey is XNRWXAYMQDMTDO-FLZAVSTQSA-N. The full InChI is InChI=1S/C21H29N3O5S2/c1-13-7-6-8-15(14(13)2)24-16-11-31(27,28)12-17(16)30-19(24)23-18(25)9-10-22-20(26)29-21(3,4)5/h6-8,16-17H,9-12H2,1-5H3,(H,22,26)/b23-19-/t16-,17-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate has a molecular weight of 467.61 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(3aR,6aS)-3-(2,3-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 39879400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).