ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate

C16H12Cl2N4O4S — CID 134140511

IUPACethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nc2ccc(NC(=O)c3cc(Cl)c(Cl)[nH]3)cc2s1
InChIInChI=1S/C16H12Cl2N4O4S/c1-2-26-15(25)14(24)22-16-21-9-4-3-7(5-11(9)27-16)19-13(23)10-6-8(17)12(18)20-10/h3-6,20H,2H2,1H3,(H,19,23)(H,21,22,24)
InChIKeyRHSZXRQVJPPQHW-UHFFFAOYSA-N
MW427.27 g/mol
LogP3.69
Rot. Bonds4

About ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate

ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate (PubChem CID 134140511) has the molecular formula C16H12Cl2N4O4S and a molecular weight of 427.27 g/mol. Its IUPAC name is ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate
PubChem CID134140511
Molecular FormulaC16H12Cl2N4O4S
Molecular Weight427.27 g/mol
Exact Mass426.00
IUPAC Nameethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1nc2ccc(NC(=O)c3cc(Cl)c(Cl)[nH]3)cc2s1
InChIInChI=1S/C16H12Cl2N4O4S/c1-2-26-15(25)14(24)22-16-21-9-4-3-7(5-11(9)27-16)19-13(23)10-6-8(17)12(18)20-10/h3-6,20H,2H2,1H3,(H,19,23)(H,21,22,24)
InChIKeyRHSZXRQVJPPQHW-UHFFFAOYSA-N
XLogP3.69
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.27
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate with MolForge

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Related Compounds

ethyl 2-[[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-6-yl]amino]-2-oxoacetate
CID 134150761
4-methyl-N-[2-[(4-methylbenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 23741959
N-(2-benzamido-1,3-benzothiazol-6-yl)-5-chloro-1H-indole-2-carboxamide
CID 46290900
ethyl N-[6-[[1-(2-chloroethyl)-3,5-dimethylpyrazole-4-carbonyl]amino]-1,3-benzothiazol-2-yl]carbamate
CID 86950155
ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5104279
5-bromo-2-chloro-N-[2-(propanoylamino)-1,3-benzothiazol-6-yl]benzamide
CID 17313481
ethyl N-[6-[(1-benzyl-5-methylpyrazole-4-carbonyl)amino]-1,3-benzothiazol-2-yl]carbamate
CID 86872439
2-chloro-N-(2-hydrazinyl-1,3-benzothiazol-6-yl)benzamide
CID 50882049
ethyl 2-[(5-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoacetate
CID 139222058
7-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-1H-indole-2-carboxamide
CID 108745567
3-benzamido-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 1296094

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate?
The IUPAC name of ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate (CID 134140511) is ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate is CCOC(=O)C(=O)Nc1nc2ccc(NC(=O)c3cc(Cl)c(Cl)[nH]3)cc2s1.
What is the InChIKey of ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate?
The InChIKey is RHSZXRQVJPPQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N4O4S/c1-2-26-15(25)14(24)22-16-21-9-4-3-7(5-11(9)27-16)19-13(23)10-6-8(17)12(18)20-10/h3-6,20H,2H2,1H3,(H,19,23)(H,21,22,24).
What are the key properties of ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate?
ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate has a molecular weight of 427.27 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-1,3-benzothiazol-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 134140511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).