benzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate

C13H15N5O5S2 — CID 19098302

IUPACbenzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate
SMILESCn1nc(S(N)(=O)=O)s/c1=N/C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H15N5O5S2/c1-18-11(24-13(17-18)25(14,21)22)16-10(19)7-15-12(20)23-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,20)(H2,14,21,22)/b16-11+
InChIKeyQCLYPJXXVHUHNE-LFIBNONCSA-N
MW385.43 g/mol
LogP-0.52
Rot. Bonds5

About benzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate

benzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate (PubChem CID 19098302) has the molecular formula C13H15N5O5S2 and a molecular weight of 385.43 g/mol. Its IUPAC name is benzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate
PubChem CID19098302
Molecular FormulaC13H15N5O5S2
Molecular Weight385.43 g/mol
Exact Mass385.05
IUPAC Namebenzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate
SMILESCn1nc(S(N)(=O)=O)s/c1=N/C(=O)CNC(=O)OCc1ccccc1
InChIInChI=1S/C13H15N5O5S2/c1-18-11(24-13(17-18)25(14,21)22)16-10(19)7-15-12(20)23-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,20)(H2,14,21,22)/b16-11+
InChIKeyQCLYPJXXVHUHNE-LFIBNONCSA-N
XLogP-0.52
TPSA145.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide
CID 10625733
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 11060833
benzyl N-(2-nitroso-2-oxoethyl)carbamate
CID 118370202
benzyl N-(2-amino-2-oxoethyl)carbamate
CID 69459510
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
acetamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 142382396
benzyl N-(2,3-dioxopropyl)carbamate
CID 105477006
benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate
CID 110717257
benzyl N-[2-[(4-methylphenyl)methylideneamino]-2-oxoethyl]carbamate
CID 102528633
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[2-(methylsulfamoyl)ethyl]carbamate
CID 110292911

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate (CID 19098302) is benzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate is Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate?
The InChIKey is QCLYPJXXVHUHNE-LFIBNONCSA-N. The full InChI is InChI=1S/C13H15N5O5S2/c1-18-11(24-13(17-18)25(14,21)22)16-10(19)7-15-12(20)23-8-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,15,20)(H2,14,21,22)/b16-11+.
What are the key properties of benzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate?
benzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate has a molecular weight of 385.43 g/mol, XLogP of -0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 19098302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).