2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone

C18H12N4O6S2 — CID 134094865

IUPAC2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESNc1nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12N4O6S2/c19-17-16(15(24)11-3-7-13(8-4-11)22(27)28)30-18(20-17)29-9-14(23)10-1-5-12(6-2-10)21(25)26/h1-8H,9,19H2
InChIKeyFIYOVQBDMPZAKV-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.75
Rot. Bonds8

About 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone

2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (PubChem CID 134094865) has the molecular formula C18H12N4O6S2 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
PubChem CID134094865
Molecular FormulaC18H12N4O6S2
Molecular Weight444.45 g/mol
Exact Mass444.02
IUPAC Name2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
SMILESNc1nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12N4O6S2/c19-17-16(15(24)11-3-7-13(8-4-11)22(27)28)30-18(20-17)29-9-14(23)10-1-5-12(6-2-10)21(25)26/h1-8H,9,19H2
InChIKeyFIYOVQBDMPZAKV-UHFFFAOYSA-N
XLogP3.75
TPSA159.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.75
H-Bond Donors ≤ 51
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

methyl 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]amino]butanoate
CID 20590567
N-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 21371106
2-(4-methylphenyl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 11449073
2-tert-butylsulfanyl-1-(4-nitrophenyl)ethanone
CID 43218957
2-[6-(2,4-dimethyl-1,3-thiazol-5-yl)pyridazin-3-yl]sulfanyl-1-(4-nitrophenyl)ethanone
CID 7222632
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 3414962
2-(6-methylpyrimidin-4-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 1408775
1-(4-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylethanone
CID 8699377
4-[5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzamide
CID 2252796
(3-amino-6-butylthieno[2,3-b]pyridin-2-yl)-(4-nitrophenyl)methanone
CID 23800286
2-[[4-ethyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 1123922
2-[(4,5-diethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 28563473

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone (CID 134094865) is 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is Nc1nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
The InChIKey is FIYOVQBDMPZAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N4O6S2/c19-17-16(15(24)11-3-7-13(8-4-11)22(27)28)30-18(20-17)29-9-14(23)10-1-5-12(6-2-10)21(25)26/h1-8H,9,19H2.
What are the key properties of 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone?
2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone has a molecular weight of 444.45 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-5-(4-nitrobenzoyl)-1,3-thiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 134094865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).