[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate

C16H11N3O6S — CID 4843798

IUPAC[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccco1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H11N3O6S/c20-14(9-25-15(21)6-4-11-2-1-7-24-11)18-16-17-12-5-3-10(19(22)23)8-13(12)26-16/h1-8H,9H2,(H,17,18,20)
InChIKeyPGENCDOCGQKBTC-UHFFFAOYSA-N
MW373.35 g/mol
LogP2.99
Rot. Bonds6

About [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate

[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate (PubChem CID 4843798) has the molecular formula C16H11N3O6S and a molecular weight of 373.35 g/mol. Its IUPAC name is [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
PubChem CID4843798
Molecular FormulaC16H11N3O6S
Molecular Weight373.35 g/mol
Exact Mass373.04
IUPAC Name[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
SMILESO=C(COC(=O)C=Cc1ccco1)Nc1nc2ccc([N+](=O)[O-])cc2s1
InChIInChI=1S/C16H11N3O6S/c20-14(9-25-15(21)6-4-11-2-1-7-24-11)18-16-17-12-5-3-10(19(22)23)8-13(12)26-16/h1-8H,9H2,(H,17,18,20)
InChIKeyPGENCDOCGQKBTC-UHFFFAOYSA-N
XLogP2.99
TPSA124.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 6164649
[2-oxo-2-[(4,5,6-trifluoro-1,3-benzothiazol-2-yl)amino]ethyl] 3-(furan-2-yl)prop-2-enoate
CID 4275686
N-(6-nitro-1,3-benzothiazol-2-yl)-2-pyrimidin-2-yloxyacetamide
CID 121086709
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 23824530
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-benzoylbenzoate
CID 23740962
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 16595378
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
2-(4-chlorophenoxy)-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 1313047
5-bromo-N-(6-nitro-1,3-benzothiazol-2-yl)pentanamide
CID 107908064
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5131929
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 896951
N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenylpropanamide
CID 694783

Frequently Asked Questions

What is the IUPAC name of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate?
The IUPAC name of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate (CID 4843798) is [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate?
The canonical SMILES for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate is O=C(COC(=O)C=Cc1ccco1)Nc1nc2ccc([N+](=O)[O-])cc2s1.
What is the InChIKey of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate?
The InChIKey is PGENCDOCGQKBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O6S/c20-14(9-25-15(21)6-4-11-2-1-7-24-11)18-16-17-12-5-3-10(19(22)23)8-13(12)26-16/h1-8H,9H2,(H,17,18,20).
What are the key properties of [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate?
[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate has a molecular weight of 373.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate is sourced from PubChem (CID 4843798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).