ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate

C18H15N5O5S — CID 45009508

IUPACethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)c1
InChIInChI=1S/C18H15N5O5S/c1-2-28-18(25)19-13-5-3-4-12(10-13)15(24)20-17-22-21-16(29-17)11-6-8-14(9-7-11)23(26)27/h3-10H,2H2,1H3,(H,19,25)(H,20,22,24)
InChIKeyJLEASIBHXHEPDO-UHFFFAOYSA-N
MW413.42 g/mol
LogP3.93
Rot. Bonds6

About ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate

ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 45009508) has the molecular formula C18H15N5O5S and a molecular weight of 413.42 g/mol. Its IUPAC name is ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate
PubChem CID45009508
Molecular FormulaC18H15N5O5S
Molecular Weight413.42 g/mol
Exact Mass413.08
IUPAC Nameethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)c1
InChIInChI=1S/C18H15N5O5S/c1-2-28-18(25)19-13-5-3-4-12(10-13)15(24)20-17-22-21-16(29-17)11-6-8-14(9-7-11)23(26)27/h3-10H,2H2,1H3,(H,19,25)(H,20,22,24)
InChIKeyJLEASIBHXHEPDO-UHFFFAOYSA-N
XLogP3.93
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

3,4-diethoxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
CID 45020297
3-[(4-nitrobenzoyl)amino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 45018627
2-hydroxy-N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]benzamide
CID 45014096
ethyl N-[4-(4-nitrophenyl)phenyl]carbamate
CID 139700668
ethyl N-[3-[(4-phenylphenyl)carbamoyl]phenyl]carbamate
CID 46580788
N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[(2-nitrophenyl)sulfonylamino]benzamide
CID 45019416
4-methoxy-N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1087665
3-acetamido-N-(4-nitrophenyl)benzamide
CID 127116027
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 16813777
ethyl N-[5-[(4-nitrobenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]carbamate
CID 121065548
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-3-nitrobenzamide
CID 1418166
ethyl N-[3-[(4-chlorophenyl)carbamoyl]phenyl]carbamate
CID 26688111

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate (CID 45009508) is ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate is CCOC(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)c1.
What is the InChIKey of ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate?
The InChIKey is JLEASIBHXHEPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O5S/c1-2-28-18(25)19-13-5-3-4-12(10-13)15(24)20-17-22-21-16(29-17)11-6-8-14(9-7-11)23(26)27/h3-10H,2H2,1H3,(H,19,25)(H,20,22,24).
What are the key properties of ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate?
ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 413.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[[5-(4-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 45009508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).