N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C18H17N5O6S3 — CID 135470546

IUPACN-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1
InChIInChI=1S/C18H17N5O6S3/c1-2-3-11-8-14(24)21-18(20-11)30-10-15(25)22-17-19-9-16(31-17)32(28,29)13-6-4-12(5-7-13)23(26)27/h4-9H,2-3,10H2,1H3,(H,19,22,25)(H,20,21,24)
InChIKeyOFYQQMDBKACYET-UHFFFAOYSA-N
MW495.56 g/mol
LogP2.65
Rot. Bonds9

About N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135470546) has the molecular formula C18H17N5O6S3 and a molecular weight of 495.56 g/mol. Its IUPAC name is N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135470546
Molecular FormulaC18H17N5O6S3
Molecular Weight495.56 g/mol
Exact Mass495.03
IUPAC NameN-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1
InChIInChI=1S/C18H17N5O6S3/c1-2-3-11-8-14(24)21-18(20-11)30-10-15(25)22-17-19-9-16(31-17)32(28,29)13-6-4-12(5-7-13)23(26)27/h4-9H,2-3,10H2,1H3,(H,19,22,25)(H,20,21,24)
InChIKeyOFYQQMDBKACYET-UHFFFAOYSA-N
XLogP2.65
TPSA165.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

p-Nitrophenyl-2-aminothiazol-5-ylsulphone
CID 1535
N-(5-((4-(Hydroxy(oxido)amino)phenyl)thio)-1,3-thiazol-2-yl)acetamide
CID 251939
2-Chloro-N-[5-[(4-nitrophenyl)sulfonyl]-2-thiazolyl]acetamide
CID 2172058
2-methyl-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}pentanamide
CID 2905407
2-Acetamido-5-(4-nitrophenylsulfonyl)-thiazole
CID 251940
2,2-dimethyl-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}butanamide
CID 1978861
1-[5-(4-Nitrophenyl)sulfonyl-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 2463388
3-acetamido-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 24687279
(E)-N-hydroxy-3-[2-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-thiazol-5-yl]prop-2-enamide
CID 11597343
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 1955363
N-(5-((4-nitrophenyl)sulfonyl)thiazol-2-yl)pentanamide
CID 2056033
2-ethoxy-N-{5-[(4-nitrophenyl)sulfonyl]-1,3-thiazol-2-yl}acetamide
CID 2162881

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135470546) is N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1.
What is the InChIKey of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is OFYQQMDBKACYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O6S3/c1-2-3-11-8-14(24)21-18(20-11)30-10-15(25)22-17-19-9-16(31-17)32(28,29)13-6-4-12(5-7-13)23(26)27/h4-9H,2-3,10H2,1H3,(H,19,22,25)(H,20,21,24).
What are the key properties of N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 495.56 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135470546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).