N-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide

C14H16ClN3OS — CID 83072254

IUPACN-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide
SMILESCCC1(C(=O)Nc2c(Cl)ccc3scnc23)CCCN1
InChIInChI=1S/C14H16ClN3OS/c1-2-14(6-3-7-17-14)13(19)18-11-9(15)4-5-10-12(11)16-8-20-10/h4-5,8,17H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyOVPRMWVQCAUUFT-UHFFFAOYSA-N
MW309.82 g/mol
LogP3.42
Rot. Bonds3

About N-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide

N-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide (PubChem CID 83072254) has the molecular formula C14H16ClN3OS and a molecular weight of 309.82 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide
PubChem CID83072254
Molecular FormulaC14H16ClN3OS
Molecular Weight309.82 g/mol
Exact Mass309.07
IUPAC NameN-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide
SMILESCCC1(C(=O)Nc2c(Cl)ccc3scnc23)CCCN1
InChIInChI=1S/C14H16ClN3OS/c1-2-14(6-3-7-17-14)13(19)18-11-9(15)4-5-10-12(11)16-8-20-10/h4-5,8,17H,2-3,6-7H2,1H3,(H,18,19)
InChIKeyOVPRMWVQCAUUFT-UHFFFAOYSA-N
XLogP3.42
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide?
The IUPAC name of N-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide (CID 83072254) is N-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide is CCC1(C(=O)Nc2c(Cl)ccc3scnc23)CCCN1.
What is the InChIKey of N-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide?
The InChIKey is OVPRMWVQCAUUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS/c1-2-14(6-3-7-17-14)13(19)18-11-9(15)4-5-10-12(11)16-8-20-10/h4-5,8,17H,2-3,6-7H2,1H3,(H,18,19).
What are the key properties of N-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide?
N-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide has a molecular weight of 309.82 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzothiazol-4-yl)-2-ethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 83072254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).