N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide

C18H13N5O5S — CID 135439921

IUPACN-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide
SMILES[H]/N=C1/C(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)=C(O)CN1NC(=O)c1ccco1
InChIInChI=1S/C18H13N5O5S/c19-16-15(13(24)8-22(16)21-17(25)14-5-2-6-28-14)18-20-12(9-29-18)10-3-1-4-11(7-10)23(26)27/h1-7,9,19,24H,8H2,(H,21,25)/b19-16-
InChIKeySZUHOPICWUMUOB-MNDPQUGUSA-N
MW411.40 g/mol
LogP3.22
Rot. Bonds5

About N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide

N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide (PubChem CID 135439921) has the molecular formula C18H13N5O5S and a molecular weight of 411.40 g/mol. Its IUPAC name is N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide
PubChem CID135439921
Molecular FormulaC18H13N5O5S
Molecular Weight411.40 g/mol
Exact Mass411.06
IUPAC NameN-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide
SMILES[H]/N=C1/C(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)=C(O)CN1NC(=O)c1ccco1
InChIInChI=1S/C18H13N5O5S/c19-16-15(13(24)8-22(16)21-17(25)14-5-2-6-28-14)18-20-12(9-29-18)10-3-1-4-11(7-10)23(26)27/h1-7,9,19,24H,8H2,(H,21,25)/b19-16-
InChIKeySZUHOPICWUMUOB-MNDPQUGUSA-N
XLogP3.22
TPSA145.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide?
The IUPAC name of N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide (CID 135439921) is N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide is [H]/N=C1/C(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)=C(O)CN1NC(=O)c1ccco1.
What is the InChIKey of N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide?
The InChIKey is SZUHOPICWUMUOB-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H13N5O5S/c19-16-15(13(24)8-22(16)21-17(25)14-5-2-6-28-14)18-20-12(9-29-18)10-3-1-4-11(7-10)23(26)27/h1-7,9,19,24H,8H2,(H,21,25)/b19-16-.
What are the key properties of N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide?
N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide has a molecular weight of 411.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-5-imino-4-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-2H-pyrrol-1-yl]furan-2-carboxamide is sourced from PubChem (CID 135439921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).