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

C18H21Cl2N3O5S2 — CID 39878858

IUPACtert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H21Cl2N3O5S2/c1-18(2,3)28-17(25)21-7-14(24)22-16-23(15-10(19)5-4-6-11(15)20)12-8-30(26,27)9-13(12)29-16/h4-6,12-13H,7-9H2,1-3H3,(H,21,25)/b22-16-/t12-,13-/m0/s1
InChIKeyLJPMKSJQGGDNNP-POGDUCCYSA-N
MW494.42 g/mol
LogP3.12
Rot. Bonds3

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

tert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate (PubChem CID 39878858) has the molecular formula C18H21Cl2N3O5S2 and a molecular weight of 494.42 g/mol. Its IUPAC name is tert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
PubChem CID39878858
Molecular FormulaC18H21Cl2N3O5S2
Molecular Weight494.42 g/mol
Exact Mass493.03
IUPAC Nametert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C18H21Cl2N3O5S2/c1-18(2,3)28-17(25)21-7-14(24)22-16-23(15-10(19)5-4-6-11(15)20)12-8-30(26,27)9-13(12)29-16/h4-6,12-13H,7-9H2,1-3H3,(H,21,25)/b22-16-/t12-,13-/m0/s1
InChIKeyLJPMKSJQGGDNNP-POGDUCCYSA-N
XLogP3.12
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

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-[[(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
tert-butyl N-[2-[[3-(3-iodophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
CID 43839065
tert-butyl N-[2-[[(3aR,6aR)-3-(3-chloro-4-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
CID 39741083
tert-butyl N-[2-[[3-[4-chloro-3-(trifluoromethyl)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
CID 43838958
tert-butyl N-[2-[[(3aS,6aR)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
CID 39741727
tert-butyl N-[2-[[(3aR,6aR)-3-(3,4-dimethylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
CID 39741726
N-[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]propanamide
CID 39878846
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-[2-[[3-(3-fluoro-4-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
CID 43838698
tert-butyl N-[2-[[(3aS,6aS)-5,5-dioxo-3-(4-phenylmethoxyphenyl)-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate
CID 98192415
tert-butyl N-[(2S)-1-[[(3aR,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 98190754

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate (CID 39878858) is tert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1c(Cl)cccc1Cl.
What is the InChIKey of tert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate?
The InChIKey is LJPMKSJQGGDNNP-POGDUCCYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O5S2/c1-18(2,3)28-17(25)21-7-14(24)22-16-23(15-10(19)5-4-6-11(15)20)12-8-30(26,27)9-13(12)29-16/h4-6,12-13H,7-9H2,1-3H3,(H,21,25)/b22-16-/t12-,13-/m0/s1.
What are the key properties of tert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate has a molecular weight of 494.42 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(3aS,6aR)-3-(2,6-dichlorophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 39878858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).