ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

C18H16N4O7S3 — CID 43939596

IUPACethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])s2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H16N4O7S3/c1-2-29-17(24)10-21-13-6-5-12(32(19,27)28)9-14(13)31-18(21)20-15(23)7-3-11-4-8-16(30-11)22(25)26/h3-9H,2,10H2,1H3,(H2,19,27,28)/b7-3-,20-18-
InChIKeyRJTMVDMWNLSKQG-VNHLZHPJSA-N
MW496.55 g/mol
LogP2.02
Rot. Bonds7

About ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate

ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (PubChem CID 43939596) has the molecular formula C18H16N4O7S3 and a molecular weight of 496.55 g/mol. Its IUPAC name is ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
PubChem CID43939596
Molecular FormulaC18H16N4O7S3
Molecular Weight496.55 g/mol
Exact Mass496.02
IUPAC Nameethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
SMILESCCOC(=O)Cn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])s2)sc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C18H16N4O7S3/c1-2-29-17(24)10-21-13-6-5-12(32(19,27)28)9-14(13)31-18(21)20-15(23)7-3-11-4-8-16(30-11)22(25)26/h3-9H,2,10H2,1H3,(H2,19,27,28)/b7-3-,20-18-
InChIKeyRJTMVDMWNLSKQG-VNHLZHPJSA-N
XLogP2.02
TPSA163.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

methyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 43939592
ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927798
ethyl 2-[6-ethoxy-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927835
ethyl 2-[2-[3-(4-nitrophenyl)prop-2-enoylimino]-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate
CID 4130687
ethyl 3-(2-methoxy-2-oxoethyl)-2-[3-(5-nitrothiophen-2-yl)prop-2-enoylimino]-1,3-benzothiazole-6-carboxylate
CID 4157375
ethyl 2-[5,7-dimethyl-2-[(E)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 41204474
N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 3505818
ethyl 3-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]propanoate
CID 43983606
ethyl 2-[6-ethyl-2-[3-(4-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
CID 74732294
(Z)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-(5-nitrothiophen-2-yl)prop-2-enamide
CID 43942476
ethyl 2-[6-methyl-2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
CID 40927761
3-(3-nitrophenyl)-N-(3-propyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)prop-2-enamide
CID 74909068

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The IUPAC name of ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate (CID 43939596) is ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])s2)sc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
The InChIKey is RJTMVDMWNLSKQG-VNHLZHPJSA-N. The full InChI is InChI=1S/C18H16N4O7S3/c1-2-29-17(24)10-21-13-6-5-12(32(19,27)28)9-14(13)31-18(21)20-15(23)7-3-11-4-8-16(30-11)22(25)26/h3-9H,2,10H2,1H3,(H2,19,27,28)/b7-3-,20-18-.
What are the key properties of ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate?
ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate has a molecular weight of 496.55 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-6-sulfamoyl-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 43939596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).