N-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

C14H13ClN4O4S — CID 17387878

IUPACN-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(/C(Cl)=C/c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C14H13ClN4O4S/c1-8(20)16-14-17-18(9(2)21)13(24-14)12(15)7-10-3-5-11(6-4-10)19(22)23/h3-7,13H,1-2H3,(H,16,17,20)/b12-7-
InChIKeyQCPYVXRTLMRYOQ-GHXNOFRVSA-N
MW368.80 g/mol
LogP2.50
Rot. Bonds3

About N-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide

N-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (PubChem CID 17387878) has the molecular formula C14H13ClN4O4S and a molecular weight of 368.80 g/mol. Its IUPAC name is N-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
PubChem CID17387878
Molecular FormulaC14H13ClN4O4S
Molecular Weight368.80 g/mol
Exact Mass368.03
IUPAC NameN-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide
SMILESCC(=O)NC1=NN(C(C)=O)C(/C(Cl)=C/c2ccc([N+](=O)[O-])cc2)S1
InChIInChI=1S/C14H13ClN4O4S/c1-8(20)16-14-17-18(9(2)21)13(24-14)12(15)7-10-3-5-11(6-4-10)19(22)23/h3-7,13H,1-2H3,(H,16,17,20)/b12-7-
InChIKeyQCPYVXRTLMRYOQ-GHXNOFRVSA-N
XLogP2.50
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.80
LogP ≤ 52.50
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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Frequently Asked Questions

What is the IUPAC name of N-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The IUPAC name of N-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide (CID 17387878) is N-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide.
What is the SMILES notation for N-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The canonical SMILES for N-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is CC(=O)NC1=NN(C(C)=O)C(/C(Cl)=C/c2ccc([N+](=O)[O-])cc2)S1.
What is the InChIKey of N-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
The InChIKey is QCPYVXRTLMRYOQ-GHXNOFRVSA-N. The full InChI is InChI=1S/C14H13ClN4O4S/c1-8(20)16-14-17-18(9(2)21)13(24-14)12(15)7-10-3-5-11(6-4-10)19(22)23/h3-7,13H,1-2H3,(H,16,17,20)/b12-7-.
What are the key properties of N-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide?
N-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide has a molecular weight of 368.80 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-acetyl-2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-2H-1,3,4-thiadiazol-5-yl]acetamide is sourced from PubChem (CID 17387878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).