N-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

C18H17N5O5S2 — CID 71468277

IUPACN-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc([N+](=O)[O-])cc1)NO
InChIInChI=1S/C18H17N5O5S2/c24-13(22-26)3-1-2-8-19-16(25)14-15(11-4-6-12(7-5-11)23(27)28)30-18(21-14)17-20-9-10-29-17/h4-7,9-10,26H,1-3,8H2,(H,19,25)(H,22,24)
InChIKeyXJIIOWPKUDHNQA-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.25
Rot. Bonds9

About N-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide

N-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 71468277) has the molecular formula C18H17N5O5S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is N-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID71468277
Molecular FormulaC18H17N5O5S2
Molecular Weight447.50 g/mol
Exact Mass447.07
IUPAC NameN-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc([N+](=O)[O-])cc1)NO
InChIInChI=1S/C18H17N5O5S2/c24-13(22-26)3-1-2-8-19-16(25)14-15(11-4-6-12(7-5-11)23(27)28)30-18(21-14)17-20-9-10-29-17/h4-7,9-10,26H,1-3,8H2,(H,19,25)(H,22,24)
InChIKeyXJIIOWPKUDHNQA-UHFFFAOYSA-N
XLogP3.25
TPSA147.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', '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-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 71468277) is N-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is O=C(CCCCNC(=O)c1nc(-c2nccs2)sc1-c1ccc([N+](=O)[O-])cc1)NO.
What is the InChIKey of N-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is XJIIOWPKUDHNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S2/c24-13(22-26)3-1-2-8-19-16(25)14-15(11-4-6-12(7-5-11)23(27)28)30-18(21-14)17-20-9-10-29-17/h4-7,9-10,26H,1-3,8H2,(H,19,25)(H,22,24).
What are the key properties of N-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide?
N-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(hydroxyamino)-5-oxopentyl]-5-(4-nitrophenyl)-2-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71468277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).