4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde

C9H11ClN2O3S2 — CID 80687059

IUPAC4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde
SMILESCN(c1nc(Cl)c(C=O)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H11ClN2O3S2/c1-12(6-2-3-17(14,15)5-6)9-11-8(10)7(4-13)16-9/h4,6H,2-3,5H2,1H3
InChIKeyULGUQUXPTWWJTP-UHFFFAOYSA-N
MW294.79 g/mol
LogP1.23
Rot. Bonds3

About 4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde

4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde (PubChem CID 80687059) has the molecular formula C9H11ClN2O3S2 and a molecular weight of 294.79 g/mol. Its IUPAC name is 4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde
PubChem CID80687059
Molecular FormulaC9H11ClN2O3S2
Molecular Weight294.79 g/mol
Exact Mass293.99
IUPAC Name4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde
SMILESCN(c1nc(Cl)c(C=O)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H11ClN2O3S2/c1-12(6-2-3-17(14,15)5-6)9-11-8(10)7(4-13)16-9/h4,6H,2-3,5H2,1H3
InChIKeyULGUQUXPTWWJTP-UHFFFAOYSA-N
XLogP1.23
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80732854
2-[(1,1-dioxothiolan-3-yl)-methylamino]-5,5-dimethyl-4,6-dihydro-1,3-benzothiazol-7-one
CID 62750791
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-propyl-1,3-thiazol-5-yl]methanol
CID 55117241
4-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-5-(ethylaminomethyl)-N-methyl-1,3-thiazol-2-amine
CID 63917935
2-[(1,1-dioxothiolan-3-yl)-methylamino]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 62765116
4-chloro-2-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazole-5-carbaldehyde
CID 102884277
4-chloro-2-[methyl-[(2-methylcyclopropyl)methyl]amino]-1,3-thiazole-5-carbaldehyde
CID 80688362
2-N-(1,1-dioxothiolan-3-yl)-4-N-ethyl-2-N-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 64977204
N-(1,1-dioxothiolan-3-yl)-N-methyl-5-[1-(propylamino)ethyl]-1,3-thiazol-2-amine
CID 62750457
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidin-4-amine
CID 62341880
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-4-phenyl-1,3-thiazol-2-amine
CID 2230377
4-chloro-2-[4-(dimethylamino)piperidin-1-yl]-1,3-thiazole-5-carbaldehyde
CID 80688163

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde (CID 80687059) is 4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde is CN(c1nc(Cl)c(C=O)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde?
The InChIKey is ULGUQUXPTWWJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O3S2/c1-12(6-2-3-17(14,15)5-6)9-11-8(10)7(4-13)16-9/h4,6H,2-3,5H2,1H3.
What are the key properties of 4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde?
4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde has a molecular weight of 294.79 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(1,1-dioxothiolan-3-yl)-methylamino]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 80687059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).