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

C13H15N3O4S — CID 665159

IUPACethyl N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C13H15N3O4S/c1-4-20-13(17)14-12-16-15-11(21-12)8-5-6-9(18-2)10(7-8)19-3/h5-7H,4H2,1-3H3,(H,14,16,17)
InChIKeyQVLHJLUCXFPSDD-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.79
Rot. Bonds5

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

ethyl N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 665159) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is ethyl N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID665159
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Nameethyl N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
SMILESCCOC(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1
InChIInChI=1S/C13H15N3O4S/c1-4-20-13(17)14-12-16-15-11(21-12)8-5-6-9(18-2)10(7-8)19-3/h5-7H,4H2,1-3H3,(H,14,16,17)
InChIKeyQVLHJLUCXFPSDD-UHFFFAOYSA-N
XLogP2.79
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(4-hydroxy-3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]heptanamide
CID 136246548
methyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 1382112
1,3,4-Thiadiazol-2-amine, 5-(3,4,5-trimethoxyphenyl)-
CID 214275
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]butanamide
CID 1842041
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-[5-(4-hydroxy-3-methoxyphenyl)-1,3,4-thiadiazole-2-yl]hexanamide
CID 136239330
N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamic acid methyl ester
CID 1385839
1,3,4-Thiadiazol-2-amine, 5-(1,3-benzodioxol-5-yl)-
CID 214276
5-(2,3-Dimethoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 4366058
[5-(4-Methoxy-phenyl)-[1,3,4]thiadiazol-2-yl]-carbamic acid ethyl ester
CID 825398
Ethyl [5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 977379

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of ethyl N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate (CID 665159) is ethyl N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for ethyl N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for ethyl N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate is CCOC(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1.
What is the InChIKey of ethyl N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is QVLHJLUCXFPSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c1-4-20-13(17)14-12-16-15-11(21-12)8-5-6-9(18-2)10(7-8)19-3/h5-7H,4H2,1-3H3,(H,14,16,17).
What are the key properties of ethyl N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate?
ethyl N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 309.35 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 665159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).