ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate

C22H19N3O4S2 — CID 121466828

IUPACethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1Nc2ccccc2S1
InChIInChI=1S/C22H19N3O4S2/c1-2-29-22(28)25-18(26)14-12-17(13-8-4-3-5-9-13)31-20(14)24-19(27)21-23-15-10-6-7-11-16(15)30-21/h3-12,21,23H,2H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyOUZMLCIRSFYYSI-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.78
Rot. Bonds5

About ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate

ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate (PubChem CID 121466828) has the molecular formula C22H19N3O4S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate
PubChem CID121466828
Molecular FormulaC22H19N3O4S2
Molecular Weight453.55 g/mol
Exact Mass453.08
IUPAC Nameethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate
SMILESCCOC(=O)NC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1Nc2ccccc2S1
InChIInChI=1S/C22H19N3O4S2/c1-2-29-22(28)25-18(26)14-12-17(13-8-4-3-5-9-13)31-20(14)24-19(27)21-23-15-10-6-7-11-16(15)30-21/h3-12,21,23H,2H2,1H3,(H,24,27)(H,25,26,28)
InChIKeyOUZMLCIRSFYYSI-UHFFFAOYSA-N
XLogP4.78
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate?
The IUPAC name of ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate (CID 121466828) is ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate.
What is the SMILES notation for ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate?
The canonical SMILES for ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate is CCOC(=O)NC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1Nc2ccccc2S1.
What is the InChIKey of ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate?
The InChIKey is OUZMLCIRSFYYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O4S2/c1-2-29-22(28)25-18(26)14-12-17(13-8-4-3-5-9-13)31-20(14)24-19(27)21-23-15-10-6-7-11-16(15)30-21/h3-12,21,23H,2H2,1H3,(H,24,27)(H,25,26,28).
What are the key properties of ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate?
ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate has a molecular weight of 453.55 g/mol, XLogP of 4.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2,3-dihydro-1,3-benzothiazole-2-carbonylamino)-5-phenylthiophene-3-carbonyl]carbamate is sourced from PubChem (CID 121466828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).