5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide

C18H15N3O4S — CID 16547963

IUPAC5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H15N3O4S/c22-17(20-18-19-13-3-1-2-4-16(13)26-18)15-10-9-14(25-15)11-5-7-12(8-6-11)21(23)24/h5-10H,1-4H2,(H,19,20,22)
InChIKeyXCJMRCNAIQHAFK-UHFFFAOYSA-N
MW369.40 g/mol
LogP4.44
Rot. Bonds4

About 5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide

5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide (PubChem CID 16547963) has the molecular formula C18H15N3O4S and a molecular weight of 369.40 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide
PubChem CID16547963
Molecular FormulaC18H15N3O4S
Molecular Weight369.40 g/mol
Exact Mass369.08
IUPAC Name5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide
SMILESO=C(Nc1nc2c(s1)CCCC2)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C18H15N3O4S/c22-17(20-18-19-13-3-1-2-4-16(13)26-18)15-10-9-14(25-15)11-5-7-12(8-6-11)21(23)24/h5-10H,1-4H2,(H,19,20,22)
InChIKeyXCJMRCNAIQHAFK-UHFFFAOYSA-N
XLogP4.44
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 5262182
2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 25476125
2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 16962208
N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-2-nitrobenzamide
CID 60571613
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,2-oxazole-5-carboxamide
CID 18587212
4-nitro-N-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide
CID 43593216
5-(4-nitrophenyl)furan-2-carboxylate
CID 4616197
5-(4-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 7962022
N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-5-(4-nitrophenyl)furan-2-carboxamide
CID 16960207
5-(4-bromophenyl)-N-(5-nitro-1,3-thiazol-2-yl)furan-2-carboxamide
CID 71459570
N-(3-chlorophenyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 773409
2-chloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-nitrobenzamide
CID 115931127

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The IUPAC name of 5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide (CID 16547963) is 5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide.
What is the SMILES notation for 5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The canonical SMILES for 5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide is O=C(Nc1nc2c(s1)CCCC2)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide?
The InChIKey is XCJMRCNAIQHAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O4S/c22-17(20-18-19-13-3-1-2-4-16(13)26-18)15-10-9-14(25-15)11-5-7-12(8-6-11)21(23)24/h5-10H,1-4H2,(H,19,20,22).
What are the key properties of 5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide?
5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide has a molecular weight of 369.40 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)furan-2-carboxamide is sourced from PubChem (CID 16547963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).