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

C18H14ClN3O5S2 — CID 40927798

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

ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate (PubChem CID 40927798) has the molecular formula C18H14ClN3O5S2 and a molecular weight of 451.91 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 40927798
• Molecular Formula: C18H14ClN3O5S2
• Molecular Weight: 451.91 g/mol
• Exact Mass: 451.01
• IUPAC Name: ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])s2)sc2cc(Cl)ccc21
• InChI: InChI=1S/C18H14ClN3O5S2/c1-2-27-17(24)10-21-13-6-3-11(19)9-14(13)29-18(21)20-15(23)7-4-12-5-8-16(28-12)22(25)26/h3-9H,2,10H2,1H3/b7-4-,20-18-
• InChIKey: JREPUQZKPKODNO-AGHJCENVSA-N
• XLogP: 4.03
• TPSA: 103.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.91
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate (CID 40927798) is ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)/C=C\c2ccc([N+](=O)[O-])s2)sc2cc(Cl)ccc21.

What is the InChIKey of ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?

The InChIKey is JREPUQZKPKODNO-AGHJCENVSA-N. The full InChI is InChI=1S/C18H14ClN3O5S2/c1-2-27-17(24)10-21-13-6-3-11(19)9-14(13)29-18(21)20-15(23)7-4-12-5-8-16(28-12)22(25)26/h3-9H,2,10H2,1H3/b7-4-,20-18-.

What are the key properties of ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate has a molecular weight of 451.91 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-chloro-2-[(Z)-3-(5-nitrothiophen-2-yl)prop-2-enoyl]imino-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 40927798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).