2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol

C9H12ClN3O3S2 — CID 135506578

IUPAC2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol
SMILESCC(C)(CO)/N=C1\Nc2cc(Cl)sc2S(=O)(=O)N1
InChIInChI=1S/C9H12ClN3O3S2/c1-9(2,4-14)12-8-11-5-3-6(10)17-7(5)18(15,16)13-8/h3,14H,4H2,1-2H3,(H2,11,12,13)
InChIKeyDHRBLTDMDGLESQ-UHFFFAOYSA-N
MW309.80 g/mol
LogP1.23
Rot. Bonds2

About 2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol

2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol (PubChem CID 135506578) has the molecular formula C9H12ClN3O3S2 and a molecular weight of 309.80 g/mol. Its IUPAC name is 2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol
PubChem CID135506578
Molecular FormulaC9H12ClN3O3S2
Molecular Weight309.80 g/mol
Exact Mass309.00
IUPAC Name2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol
SMILESCC(C)(CO)/N=C1\Nc2cc(Cl)sc2S(=O)(=O)N1
InChIInChI=1S/C9H12ClN3O3S2/c1-9(2,4-14)12-8-11-5-3-6(10)17-7(5)18(15,16)13-8/h3,14H,4H2,1-2H3,(H2,11,12,13)
InChIKeyDHRBLTDMDGLESQ-UHFFFAOYSA-N
XLogP1.23
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.80
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylthiophene-3-sulfonamide
CID 113351327
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2-methylpropane-1,2-diol
CID 82689789
7-chloro-N-(5-methylhexan-2-yl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135845252
3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2-methylpropane-1,2-diol
CID 81252412
methyl 5-chloro-3-(1,1-difluoro-2-hydroxyethyl)thiophene-2-carboxylate
CID 132566141
2,5-dichloro-N-(2,3-dihydroxy-2-methylpropyl)thiophene-3-carboxamide
CID 107963443
[5-chloro-2-(2,2-dimethylpropylamino)thiophen-3-yl]-(2-chlorophenyl)methanone
CID 21465909
6-chloro-4H-thieno[3,2-e][1,2,4]thiadiazin-3-one
CID 57020535
3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-2,2-dimethylpropan-1-ol
CID 115359159
1-(2,5-dichlorothiophen-3-yl)-2,2-dimethylbutan-1-one
CID 62677830
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-2,2-dimethylpropanamide
CID 114167065
3-(5-chlorothiophen-2-yl)-2,2-dimethylpropan-1-ol
CID 66025156

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol?
The IUPAC name of 2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol (CID 135506578) is 2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol is CC(C)(CO)/N=C1\Nc2cc(Cl)sc2S(=O)(=O)N1.
What is the InChIKey of 2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol?
The InChIKey is DHRBLTDMDGLESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O3S2/c1-9(2,4-14)12-8-11-5-3-6(10)17-7(5)18(15,16)13-8/h3,14H,4H2,1-2H3,(H2,11,12,13).
What are the key properties of 2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol?
2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol has a molecular weight of 309.80 g/mol, XLogP of 1.23, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol is sourced from PubChem (CID 135506578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).