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

C12H13N3O3S — CID 825398

IUPACethyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C12H13N3O3S/c1-3-18-12(16)13-11-15-14-10(19-11)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,13,15,16)
InChIKeyWRJFHXIIVVSWIV-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.78
Rot. Bonds4

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

ethyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 825398) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is ethyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID825398
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Nameethyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(-c2ccc(OC)cc2)s1
InChIInChI=1S/C12H13N3O3S/c1-3-18-12(16)13-11-15-14-10(19-11)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,13,15,16)
InChIKeyWRJFHXIIVVSWIV-UHFFFAOYSA-N
XLogP2.78
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 692882
methyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 1382112
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1405517
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 6243506
5-(2-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 748318
2-methylpropyl [(2E)-5-(2-methoxyphenyl)-1,3,4-thiadiazol-2(3H)-ylidene]carbamate
CID 665124
methyl [(2Z)-5-(4-methoxybenzyl)-1,3,4-thiadiazol-2(3H)-ylidene]carbamate
CID 666511
N-ethyl-5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 2174397
5-(4-Butoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 659660
N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamic acid methyl ester
CID 1385839
5-(4-Ethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 792657
5-(3-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 819785

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate (CID 825398) is ethyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(-c2ccc(OC)cc2)s1.
What is the InChIKey of ethyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is WRJFHXIIVVSWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-3-18-12(16)13-11-15-14-10(19-11)8-4-6-9(17-2)7-5-8/h4-7H,3H2,1-2H3,(H,13,15,16).
What are the key properties of ethyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate?
ethyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 279.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 825398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).