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

C23H32BrN3O7S2 — CID 98191548

IUPACtert-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
SMILESCCOc1cc(Br)c(N2/C(=N/C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC
InChIInChI=1S/C23H32BrN3O7S2/c1-6-32-17-10-14(24)15(11-18(17)33-7-2)27-16-12-36(30,31)13-19(16)35-21(27)26-20(28)8-9-25-22(29)34-23(3,4)5/h10-11,16,19H,6-9,12-13H2,1-5H3,(H,25,29)/b26-21-/t16-,19-/m0/s1
InChIKeyWCVGAYZNFBOXNS-SSXZDENJSA-N
MW606.56 g/mol
LogP3.76
Rot. Bonds8

About 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

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 (PubChem CID 98191548) has the molecular formula C23H32BrN3O7S2 and a molecular weight of 606.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID98191548
Molecular FormulaC23H32BrN3O7S2
Molecular Weight606.56 g/mol
Exact Mass605.09
IUPAC Nametert-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
SMILESCCOc1cc(Br)c(N2/C(=N/C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC
InChIInChI=1S/C23H32BrN3O7S2/c1-6-32-17-10-14(24)15(11-18(17)33-7-2)27-16-12-36(30,31)13-19(16)35-21(27)26-20(28)8-9-25-22(29)34-23(3,4)5/h10-11,16,19H,6-9,12-13H2,1-5H3,(H,25,29)/b26-21-/t16-,19-/m0/s1
InChIKeyWCVGAYZNFBOXNS-SSXZDENJSA-N
XLogP3.76
TPSA123.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.56
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-(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,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,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
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-[2-[[3-(2-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
CID 43837941
tert-butyl N-[3-[(5,5-dioxo-3-prop-2-enyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene)amino]-3-oxopropyl]carbamate
CID 43837874
tert-butyl N-[3-[[(3aR,6aS)-3-[(4-methylphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-3-oxopropyl]carbamate
CID 39736241
tert-butyl N-[2-[[(3aR,6aS)-3-(2-chlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
CID 39878635

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(Br)c(N2/C(=N/C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OCC.
What is the InChIKey of 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?
The InChIKey is WCVGAYZNFBOXNS-SSXZDENJSA-N. The full InChI is InChI=1S/C23H32BrN3O7S2/c1-6-32-17-10-14(24)15(11-18(17)33-7-2)27-16-12-36(30,31)13-19(16)35-21(27)26-20(28)8-9-25-22(29)34-23(3,4)5/h10-11,16,19H,6-9,12-13H2,1-5H3,(H,25,29)/b26-21-/t16-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 606.56 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98191548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).