N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide

C17H11N3O4S2 — CID 3479272

IUPACN-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])s1)Nc1nc2c(s1)COc1ccccc1-2
InChIInChI=1S/C17H11N3O4S2/c21-14(7-5-10-6-8-15(25-10)20(22)23)18-17-19-16-11-3-1-2-4-12(11)24-9-13(16)26-17/h1-8H,9H2,(H,18,19,21)
InChIKeyHJUCYQCZQDDRJH-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.32
Rot. Bonds4

About N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide

N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 3479272) has the molecular formula C17H11N3O4S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID3479272
Molecular FormulaC17H11N3O4S2
Molecular Weight385.43 g/mol
Exact Mass385.02
IUPAC NameN-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])s1)Nc1nc2c(s1)COc1ccccc1-2
InChIInChI=1S/C17H11N3O4S2/c21-14(7-5-10-6-8-15(25-10)20(22)23)18-17-19-16-11-3-1-2-4-12(11)24-9-13(16)26-17/h1-8H,9H2,(H,18,19,21)
InChIKeyHJUCYQCZQDDRJH-UHFFFAOYSA-N
XLogP4.32
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 3479272) is N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])s1)Nc1nc2c(s1)COc1ccccc1-2.
What is the InChIKey of N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is HJUCYQCZQDDRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O4S2/c21-14(7-5-10-6-8-15(25-10)20(22)23)18-17-19-16-11-3-1-2-4-12(11)24-9-13(16)26-17/h1-8H,9H2,(H,18,19,21).
What are the key properties of N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 385.43 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4H-chromeno[4,3-d][1,3]thiazol-2-yl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 3479272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).